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Also known as: 1455358-16-3, (6s)-1'-tert-butyl-2'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid, Starbld0048648, Schembl15280575, Sncfrkkjqvcwmn-ibgzpjmesa-n, (6s)-1'-tert-butyl-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid
Molecular Formula
C19H19N3O3
Molecular Weight
337.4  g/mol
InChI Key
SNCFRKKJQVCWMN-IBGZPJMESA-N

CAS 1455358-16-3
1 2D Structure

CAS 1455358-16-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(6S)-1'-tert-butyl-2'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid
2.1.2 InChI
InChI=1S/C19H19N3O3/c1-18(2,3)22-15-13(5-4-6-20-15)19(17(22)25)8-11-7-12(16(23)24)10-21-14(11)9-19/h4-7,10H,8-9H2,1-3H3,(H,23,24)/t19-/m0/s1
2.1.3 InChI Key
SNCFRKKJQVCWMN-IBGZPJMESA-N
2.1.4 Canonical SMILES
CC(C)(C)N1C2=C(C=CC=N2)C3(C1=O)CC4=C(C3)N=CC(=C4)C(=O)O
2.1.5 Isomeric SMILES
CC(C)(C)N1C2=C(C=CC=N2)[C@]3(C1=O)CC4=C(C3)N=CC(=C4)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1455358-16-3

2. (6s)-1'-tert-butyl-2'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic Acid

3. Starbld0048648

4. Schembl15280575

5. Sncfrkkjqvcwmn-ibgzpjmesa-n

6. (6s)-1'-tert-butyl-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic Acid

2.3 Create Date
2015-02-13
3 Chemical and Physical Properties
Molecular Weight 337.4 g/mol
Molecular Formula C19H19N3O3
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area83.4
Heavy Atom Count25
Formal Charge0
Complexity587
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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