5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide

C32H29FN4O3S — CID 58836694

IUPAC5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide
SMILESCc1c2c(c(N(C)S(=O)(=O)c3cccc4c(N(C)C)cccc34)c3cccnc13)CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C32H29FN4O3S/c1-20-29-26(19-37(32(29)38)18-21-13-15-22(33)16-14-21)31(25-10-7-17-34-30(20)25)36(4)41(39,40)28-12-6-8-23-24(28)9-5-11-27(23)35(2)3/h5-17H,18-19H2,1-4H3
InChIKeyZHKUYJMTKGAMLG-UHFFFAOYSA-N
MW568.67 g/mol
LogP5.88
Rot. Bonds6

About 5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide

5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide (PubChem CID 58836694) has the molecular formula C32H29FN4O3S and a molecular weight of 568.67 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide
PubChem CID58836694
Molecular FormulaC32H29FN4O3S
Molecular Weight568.67 g/mol
Exact Mass568.19
IUPAC Name5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide
SMILESCc1c2c(c(N(C)S(=O)(=O)c3cccc4c(N(C)C)cccc34)c3cccnc13)CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C32H29FN4O3S/c1-20-29-26(19-37(32(29)38)18-21-13-15-22(33)16-14-21)31(25-10-7-17-34-30(20)25)36(4)41(39,40)28-12-6-8-23-24(28)9-5-11-27(23)35(2)3/h5-17H,18-19H2,1-4H3
InChIKeyZHKUYJMTKGAMLG-UHFFFAOYSA-N
XLogP5.88
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide (CID 58836694) is 5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide is Cc1c2c(c(N(C)S(=O)(=O)c3cccc4c(N(C)C)cccc34)c3cccnc13)CN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide?
The InChIKey is ZHKUYJMTKGAMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O3S/c1-20-29-26(19-37(32(29)38)18-21-13-15-22(33)16-14-21)31(25-10-7-17-34-30(20)25)36(4)41(39,40)28-12-6-8-23-24(28)9-5-11-27(23)35(2)3/h5-17H,18-19H2,1-4H3.
What are the key properties of 5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide?
5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide has a molecular weight of 568.67 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide is sourced from PubChem (CID 58836694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).