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

C32H34N4O4S — CID 162426668

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

8-(4-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (PubChem CID 162426668) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-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-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
• PubChem CID: 162426668
• Molecular Formula: C32H34N4O4S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.23
• IUPAC Name: 8-(4-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
• SMILES: COc1ccc(-c2c(C)c3c4cc(-c5ccc(CN6CCC(S(C)(=O)=O)CC6)cc5)[nH]c4ncc3n(C)c2=O)cc1
• InChI: InChI=1S/C32H34N4O4S/c1-20-29(23-9-11-24(40-3)12-10-23)32(37)35(2)28-18-33-31-26(30(20)28)17-27(34-31)22-7-5-21(6-8-22)19-36-15-13-25(14-16-36)41(4,38)39/h5-12,17-18,25H,13-16,19H2,1-4H3,(H,33,34)
• InChIKey: SUHHSEAVRWVZFV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 97.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-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-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (CID 162426668) is 8-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is COc1ccc(-c2c(C)c3c4cc(-c5ccc(CN6CCC(S(C)(=O)=O)CC6)cc5)[nH]c4ncc3n(C)c2=O)cc1.

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

The InChIKey is SUHHSEAVRWVZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-20-29(23-9-11-24(40-3)12-10-23)32(37)35(2)28-18-33-31-26(30(20)28)17-27(34-31)22-7-5-21(6-8-22)19-36-15-13-25(14-16-36)41(4,38)39/h5-12,17-18,25H,13-16,19H2,1-4H3,(H,33,34).

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

8-(4-methoxyphenyl)-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 570.72 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-methoxyphenyl)-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 162426668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).