N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C32H34FN3O6S — CID 90688295

About N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 90688295) has the molecular formula C32H34FN3O6S and a molecular weight of 607.70 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 90688295
• Molecular Formula: C32H34FN3O6S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.22
• IUPAC Name: N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• SMILES: COc1ccc(COc2c3ncc(Cc4ccc(F)cc4)cc3c(N(C)S(C)(=O)=O)c3cn(CC(C)(C)O)c(O)c23)cc1
• InChI: InChI=1S/C32H34FN3O6S/c1-32(2,38)19-36-17-26-27(31(36)37)30(42-18-21-8-12-24(41-4)13-9-21)28-25(29(26)35(3)43(5,39)40)15-22(16-34-28)14-20-6-10-23(33)11-7-20/h6-13,15-17,37-38H,14,18-19H2,1-5H3
• InChIKey: PDNSKALXTGMIDX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 114.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 90688295) is N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is COc1ccc(COc2c3ncc(Cc4ccc(F)cc4)cc3c(N(C)S(C)(=O)=O)c3cn(CC(C)(C)O)c(O)c23)cc1.

What is the InChIKey of N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is PDNSKALXTGMIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O6S/c1-32(2,38)19-36-17-26-27(31(36)37)30(42-18-21-8-12-24(41-4)13-9-21)28-25(29(26)35(3)43(5,39)40)15-22(16-34-28)14-20-6-10-23(33)11-7-20/h6-13,15-17,37-38H,14,18-19H2,1-5H3.

What are the key properties of N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 607.70 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90688295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).