7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide

C31H35N3O6 — CID 18661039

About 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide

7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide (PubChem CID 18661039) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide
• PubChem CID: 18661039
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide
• SMILES: COc1cc(CNC(=O)c2c(-c3ccc(C)cc3)c3cccnc3c(=O)n2CC[C@H](C)CO)cc(OC)c1OC
• InChI: InChI=1S/C31H35N3O6/c1-19-8-10-22(11-9-19)26-23-7-6-13-32-27(23)31(37)34(14-12-20(2)18-35)28(26)30(36)33-17-21-15-24(38-3)29(40-5)25(16-21)39-4/h6-11,13,15-16,20,35H,12,14,17-18H2,1-5H3,(H,33,36)/t20-/m0/s1
• InChIKey: KGJDZILOMKJCBZ-FQEVSTJZSA-N
• XLogP: 4.35
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide?

The IUPAC name of 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide (CID 18661039) is 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide.

What is the SMILES notation for 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide?

The canonical SMILES for 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide is COc1cc(CNC(=O)c2c(-c3ccc(C)cc3)c3cccnc3c(=O)n2CC[C@H](C)CO)cc(OC)c1OC.

What is the InChIKey of 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide?

The InChIKey is KGJDZILOMKJCBZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-19-8-10-22(11-9-19)26-23-7-6-13-32-27(23)31(37)34(14-12-20(2)18-35)28(26)30(36)33-17-21-15-24(38-3)29(40-5)25(16-21)39-4/h6-11,13,15-16,20,35H,12,14,17-18H2,1-5H3,(H,33,36)/t20-/m0/s1.

What are the key properties of 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide?

7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S)-4-hydroxy-3-methylbutyl]-5-(4-methylphenyl)-8-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]-1,7-naphthyridine-6-carboxamide is sourced from PubChem (CID 18661039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).