3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

C35H31FN4O4 — CID 58000069

About 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (PubChem CID 58000069) has the molecular formula C35H31FN4O4 and a molecular weight of 590.66 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
• PubChem CID: 58000069
• Molecular Formula: C35H31FN4O4
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.23
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
• SMILES: COc1ccc(COc2c3c(c(C(=O)N(C)Cc4ccccn4)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1
• InChI: InChI=1S/C35H31FN4O4/c1-39(19-26-6-4-5-15-37-26)34(41)30-28-17-24(16-22-7-11-25(36)12-8-22)18-38-32(28)33(31-29(30)20-40(2)35(31)42)44-21-23-9-13-27(43-3)14-10-23/h4-15,17-18H,16,19-21H2,1-3H3
• InChIKey: QCPYYGHGTMCNLJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 84.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (CID 58000069) is 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is COc1ccc(COc2c3c(c(C(=O)N(C)Cc4ccccn4)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1.

What is the InChIKey of 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

The InChIKey is QCPYYGHGTMCNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN4O4/c1-39(19-26-6-4-5-15-37-26)34(41)30-28-17-24(16-22-7-11-25(36)12-8-22)18-38-32(28)33(31-29(30)20-40(2)35(31)42)44-21-23-9-13-27(43-3)14-10-23/h4-15,17-18H,16,19-21H2,1-3H3.

What are the key properties of 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide has a molecular weight of 590.66 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is sourced from PubChem (CID 58000069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).