N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide

C38H42N6O4 — CID 174381985

About N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide

N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide (PubChem CID 174381985) has the molecular formula C38H42N6O4 and a molecular weight of 646.79 g/mol. Its IUPAC name is N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide
• PubChem CID: 174381985
• Molecular Formula: C38H42N6O4
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.33
• IUPAC Name: N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide
• SMILES: CCCCn1c(=O)c(N(C(N)=O)c2c(C(C)C)ccc(NC(=O)c3cccnc3)c2C(C)C)c(-c2cccc(OC)c2)c2cccnc21
• InChI: InChI=1S/C38H42N6O4/c1-7-8-20-43-35-29(15-11-19-41-35)32(25-12-9-14-27(21-25)48-6)34(37(43)46)44(38(39)47)33-28(23(2)3)16-17-30(31(33)24(4)5)42-36(45)26-13-10-18-40-22-26/h9-19,21-24H,7-8,20H2,1-6H3,(H2,39,47)(H,42,45)
• InChIKey: ANXQQULMZDOGDZ-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide (CID 174381985) is N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide is CCCCn1c(=O)c(N(C(N)=O)c2c(C(C)C)ccc(NC(=O)c3cccnc3)c2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.

What is the InChIKey of N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide?

The InChIKey is ANXQQULMZDOGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O4/c1-7-8-20-43-35-29(15-11-19-41-35)32(25-12-9-14-27(21-25)48-6)34(37(43)46)44(38(39)47)33-28(23(2)3)16-17-30(31(33)24(4)5)42-36(45)26-13-10-18-40-22-26/h9-19,21-24H,7-8,20H2,1-6H3,(H2,39,47)(H,42,45).

What are the key properties of N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide?

N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 646.79 g/mol, XLogP of 7.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-carbamoylamino]-2,4-di(propan-2-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 174381985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).