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

C34H37FN4O6S — CID 91517605

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

N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 91517605) has the molecular formula C34H37FN4O6S and a molecular weight of 648.76 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 91517605
• Molecular Formula: C34H37FN4O6S
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.24
• IUPAC Name: N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• SMILES: COc1ccc(COc2c3ncc(Cc4ccc(F)cc4)cc3c(N(C)S(C)(=O)=O)c3cn(CCN4CCOCC4)c(O)c23)cc1
• InChI: InChI=1S/C34H37FN4O6S/c1-37(46(3,41)42)32-28-19-25(18-23-4-8-26(35)9-5-23)20-36-31(28)33(45-22-24-6-10-27(43-2)11-7-24)30-29(32)21-39(34(30)40)13-12-38-14-16-44-17-15-38/h4-11,19-21,40H,12-18,22H2,1-3H3
• InChIKey: WKTWGBBRCWCWIO-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 91517605) is N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is COc1ccc(COc2c3ncc(Cc4ccc(F)cc4)cc3c(N(C)S(C)(=O)=O)c3cn(CCN4CCOCC4)c(O)c23)cc1.

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

The InChIKey is WKTWGBBRCWCWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O6S/c1-37(46(3,41)42)32-28-19-25(18-23-4-8-26(35)9-5-23)20-36-31(28)33(45-22-24-6-10-27(43-2)11-7-24)30-29(32)21-39(34(30)40)13-12-38-14-16-44-17-15-38/h4-11,19-21,40H,12-18,22H2,1-3H3.

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

N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 648.76 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 91517605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).