N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C38H37ClN4O5 — CID 129135869

About N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 129135869) has the molecular formula C38H37ClN4O5 and a molecular weight of 665.19 g/mol. Its IUPAC name is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 129135869
• Molecular Formula: C38H37ClN4O5
• Molecular Weight: 665.19 g/mol
• Exact Mass: 664.25
• IUPAC Name: N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• SMILES: COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)c(Cl)c3)c2)cc1OC
• InChI: InChI=1S/C38H37ClN4O5/c1-23-4-6-25(7-5-23)30-21-43(20-24-12-14-48-15-13-24)22-31(36(30)44)38(45)42-33-10-8-27(17-32(33)39)29-16-28(19-41-37(29)40)26-9-11-34(46-2)35(18-26)47-3/h4-11,16-19,21-22,24H,12-15,20H2,1-3H3,(H2,40,41)(H,42,45)
• InChIKey: ANIDJFBHAVTMGD-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.19
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 129135869) is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)c(Cl)c3)c2)cc1OC.

What is the InChIKey of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The InChIKey is ANIDJFBHAVTMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN4O5/c1-23-4-6-25(7-5-23)30-21-43(20-24-12-14-48-15-13-24)22-31(36(30)44)38(45)42-33-10-8-27(17-32(33)39)29-16-28(19-41-37(29)40)26-9-11-34(46-2)35(18-26)47-3/h4-11,16-19,21-22,24H,12-15,20H2,1-3H3,(H2,40,41)(H,42,45).

What are the key properties of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 665.19 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129135869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).