QN-302

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Also known as: Sop1812, 2546091-70-5, Chembl4640542, Schembl22688336, Qn302, Sop-1812

Molecular Formula

C₄₅H₅₇N₇O₆

Molecular Weight

792.0 g/mol

InChI Key

TZQVPFRBHPQZNM-UHFFFAOYSA-N

FDA UNII

86Y5JME9KT

1 2D Structure

QN-302

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

14-hydroxy-6,13-bis(3-morpholin-4-ylpropyl)-10-(2-pyrrolidin-1-ylethylimino)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione

2.1.2 InChI

InChI=1S/C45H57N7O6/c53-42-35-29-34(33-9-7-32(8-10-33)31-50-14-3-4-15-50)40-38-36(43(54)51(44(40)55)18-5-16-48-21-25-57-26-22-48)30-37(46-11-20-47-12-1-2-13-47)41(39(35)38)45(56)52(42)19-6-17-49-23-27-58-28-24-49/h7-10,29-30,53H,1-6,11-28,31H2

2.1.3 InChI Key

TZQVPFRBHPQZNM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCN(C1)CCN=C2C=C3C4=C(C(=CC5=C(N(C(=O)C2=C54)CCCN6CCOCC6)O)C7=CC=C(C=C7)CN8CCCC8)C(=O)N(C3=O)CCCN9CCOCC9

2.2 Other Identifiers

2.2.1 UNII

86Y5JME9KT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sop1812

2. 2546091-70-5

3. Chembl4640542

4. Schembl22688336

5. Qn302

6. Sop-1812

7. Nsc817018

8. Qn-302

9. Nsc-817018

10. Ms-31456

11. Hy-148012

12. Cs-0568701

13. 2,7-bis(3-morpholinopropyl)-4-((2-(pyrrolidin-1-yl)ethyl)amino)-9-(4-(pyrrolidin-1-ylmethyl)phenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetraone

14. Benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetrone, 2,7-bis[3-(4-morpholinyl)propyl]-4-[[2-(1-pyrrolidinyl)ethyl]amino]-9-[4-(1-pyrrolidinylmethyl)phenyl]-

2.4 Create Date

2021-01-23

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₅₇N₇O₆
Molecular Weight	792.0 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	14
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	122
Heavy Atom Count	58
Formal Charge	0
Complexity	1800
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