4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid

C32H32N4O5S — CID 162426645

IUPAC4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2)c(=O)n(C)c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc3c12
InChIInChI=1S/C32H32N4O5S/c1-19-28(22-8-10-23(11-9-22)32(38)39)31(37)35(2)27-17-33-30-25(29(19)27)16-26(34-30)21-6-4-20(5-7-21)18-36-14-12-24(13-15-36)42(3,40)41/h4-11,16-17,24H,12-15,18H2,1-3H3,(H,33,34)(H,38,39)
InChIKeyORGOICLWEWRBDO-UHFFFAOYSA-N
MW584.70 g/mol
LogP4.76
Rot. Bonds6

About 4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid

4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid (PubChem CID 162426645) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is 4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
PubChem CID162426645
Molecular FormulaC32H32N4O5S
Molecular Weight584.70 g/mol
Exact Mass584.21
IUPAC Name4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2)c(=O)n(C)c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc3c12
InChIInChI=1S/C32H32N4O5S/c1-19-28(22-8-10-23(11-9-22)32(38)39)31(37)35(2)27-17-33-30-25(29(19)27)16-26(34-30)21-6-4-20(5-7-21)18-36-14-12-24(13-15-36)42(3,40)41/h4-11,16-17,24H,12-15,18H2,1-3H3,(H,33,34)(H,38,39)
InChIKeyORGOICLWEWRBDO-UHFFFAOYSA-N
XLogP4.76
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
The IUPAC name of 4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid (CID 162426645) is 4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid.
What is the SMILES notation for 4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
The canonical SMILES for 4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid is Cc1c(-c2ccc(C(=O)O)cc2)c(=O)n(C)c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc3c12.
What is the InChIKey of 4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
The InChIKey is ORGOICLWEWRBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-19-28(22-8-10-23(11-9-22)32(38)39)31(37)35(2)27-17-33-30-25(29(19)27)16-26(34-30)21-6-4-20(5-7-21)18-36-14-12-24(13-15-36)42(3,40)41/h4-11,16-17,24H,12-15,18H2,1-3H3,(H,33,34)(H,38,39).
What are the key properties of 4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid has a molecular weight of 584.70 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid is sourced from PubChem (CID 162426645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).