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

C31H31ClN4O3S — CID 162426618

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

8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (PubChem CID 162426618) has the molecular formula C31H31ClN4O3S and a molecular weight of 575.13 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.

Molecular Properties

• Compound Name: 8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
• PubChem CID: 162426618
• Molecular Formula: C31H31ClN4O3S
• Molecular Weight: 575.13 g/mol
• Exact Mass: 574.18
• IUPAC Name: 8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
• SMILES: Cc1c(-c2ccc(Cl)cc2)c(=O)n(C)c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc3c12
• InChI: InChI=1S/C31H31ClN4O3S/c1-19-28(22-8-10-23(32)11-9-22)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)40(3,38)39/h4-11,16-17,24H,12-15,18H2,1-3H3,(H,33,34)
• InChIKey: QNKFELWTQTVJNK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 88.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.13
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?

The IUPAC name of 8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (CID 162426618) is 8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.

What is the SMILES notation for 8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?

The canonical SMILES for 8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is Cc1c(-c2ccc(Cl)cc2)c(=O)n(C)c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc3c12.

What is the InChIKey of 8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?

The InChIKey is QNKFELWTQTVJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O3S/c1-19-28(22-8-10-23(32)11-9-22)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)40(3,38)39/h4-11,16-17,24H,12-15,18H2,1-3H3,(H,33,34).

What are the key properties of 8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?

8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one has a molecular weight of 575.13 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is sourced from PubChem (CID 162426618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).