N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide

C20H19N3O4S — CID 42632325

IUPACN-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccccc1)C2)S(C)(=O)=O
InChIInChI=1S/C20H19N3O4S/c1-22(28(2,26)27)18-14-9-6-10-21-17(14)19(24)16-15(18)12-23(20(16)25)11-13-7-4-3-5-8-13/h3-10,24H,11-12H2,1-2H3
InChIKeyZKVVNDQJKIRGDO-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.49
Rot. Bonds4

About N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide

N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide (PubChem CID 42632325) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide
PubChem CID42632325
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccccc1)C2)S(C)(=O)=O
InChIInChI=1S/C20H19N3O4S/c1-22(28(2,26)27)18-14-9-6-10-21-17(14)19(24)16-15(18)12-23(20(16)25)11-13-7-4-3-5-8-13/h3-10,24H,11-12H2,1-2H3
InChIKeyZKVVNDQJKIRGDO-UHFFFAOYSA-N
XLogP2.49
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide?
The IUPAC name of N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide (CID 42632325) is N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide?
The canonical SMILES for N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccccc1)C2)S(C)(=O)=O.
What is the InChIKey of N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide?
The InChIKey is ZKVVNDQJKIRGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-22(28(2,26)27)18-14-9-6-10-21-17(14)19(24)16-15(18)12-23(20(16)25)11-13-7-4-3-5-8-13/h3-10,24H,11-12H2,1-2H3.
What are the key properties of N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide?
N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide has a molecular weight of 397.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide is sourced from PubChem (CID 42632325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).