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CAS 138402-10-5

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Also known as: Triphenyl irbesartan, Trityl irbestartan, N-triphenylmethyl irbesartan, 1,3-diazaspiro[4.4]non-1-en-4-one, 2-butyl-3-[[2'-[1-(triphenylmethyl)-1h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-, 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one, Schembl2209436

Molecular Formula

C₄₄H₄₂N₆O

Molecular Weight

670.8 g/mol

InChI Key

IPEZQBALWLNRGH-UHFFFAOYSA-N

1 2D Structure

CAS 138402-10-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2.1.2 InChI

InChI=1S/C44H42N6O/c1-2-3-25-40-45-43(30-15-16-31-43)42(51)49(40)32-33-26-28-34(29-27-33)38-23-13-14-24-39(38)41-46-47-48-50(41)44(35-17-7-4-8-18-35,36-19-9-5-10-20-36)37-21-11-6-12-22-37/h4-14,17-24,26-29H,2-3,15-16,25,30-32H2,1H3

2.1.3 InChI Key

IPEZQBALWLNRGH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Triphenyl Irbesartan

2. Trityl Irbestartan

3. N-triphenylmethyl Irbesartan

4. 1,3-diazaspiro[4.4]non-1-en-4-one, 2-butyl-3-[[2'-[1-(triphenylmethyl)-1h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-

5. 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

6. Schembl2209436

7. Bcp12008

8. Mfcd08460099

9. Zinc67665087

10. Akos015960423

11. As-13628

12. Cs-0135692

13. 402t105

14. 2-butyl-3-((2-(2-trityl-2h-tetrazol-5-yl)-[1,1-biphenyl]-4-yl)methyl)-1,3-diazaspiro[4.4]non-1-en-4-one

15. 2-butyl-3-[2'-(1-trityl-1h-tetrazole-5-yl)-4-biphenylylmethyl]-1,3-diazaspiro[4.4]nona-1-ene-4-one

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₄₂N₆O
Molecular Weight	670.8 g/mol
XLogP3	9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	670.34200998 g/mol
Monoisotopic Mass	670.34200998 g/mol
Topological Polar Surface Area	76.3 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1110
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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