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

C33H36FN3O6S — CID 90723986

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

N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(3-hydroxy-3-methylbutyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 90723986) has the molecular formula C33H36FN3O6S and a molecular weight of 621.73 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(3-hydroxy-3-methylbutyl)-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-(3-hydroxy-3-methylbutyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 90723986
• Molecular Formula: C33H36FN3O6S
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.23
• IUPAC Name: N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(3-hydroxy-3-methylbutyl)-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(CCC(C)(C)O)c(O)c23)cc1
• InChI: InChI=1S/C33H36FN3O6S/c1-33(2,39)14-15-37-19-27-28(32(37)38)31(43-20-22-8-12-25(42-4)13-9-22)29-26(30(27)36(3)44(5,40)41)17-23(18-35-29)16-21-6-10-24(34)11-7-21/h6-13,17-19,38-39H,14-16,20H2,1-5H3
• InChIKey: LCBJLXSLVKLTIR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 114.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	5.77
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-(3-hydroxy-3-methylbutyl)-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-(3-hydroxy-3-methylbutyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 90723986) is N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(3-hydroxy-3-methylbutyl)-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-(3-hydroxy-3-methylbutyl)-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-(3-hydroxy-3-methylbutyl)-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(CCC(C)(C)O)c(O)c23)cc1.

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

The InChIKey is LCBJLXSLVKLTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O6S/c1-33(2,39)14-15-37-19-27-28(32(37)38)31(43-20-22-8-12-25(42-4)13-9-22)29-26(30(27)36(3)44(5,40)41)17-23(18-35-29)16-21-6-10-24(34)11-7-21/h6-13,17-19,38-39H,14-16,20H2,1-5H3.

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

N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(3-hydroxy-3-methylbutyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 621.73 g/mol, XLogP of 5.77, 11 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-(3-hydroxy-3-methylbutyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90723986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).