N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide

C29H29N5O4 — CID 163355698

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 163355698) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide
• PubChem CID: 163355698
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(C(CC(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)c2c(O)nc3ccccn3c2=O)cc1
• InChI: InChI=1S/C29H29N5O4/c1-17(2)26(27-30-21-8-4-5-9-22(21)31-27)33-24(35)16-20(18-11-13-19(38-3)14-12-18)25-28(36)32-23-10-6-7-15-34(23)29(25)37/h4-15,17,20,26,36H,16H2,1-3H3,(H,30,31)(H,33,35)/t20?,26-/m0/s1
• InChIKey: MIGWYMOLOCYWFT-GHZUAHJPSA-N
• XLogP: 4.32
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide (CID 163355698) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)c2c(O)nc3ccccn3c2=O)cc1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide?

The InChIKey is MIGWYMOLOCYWFT-GHZUAHJPSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-17(2)26(27-30-21-8-4-5-9-22(21)31-27)33-24(35)16-20(18-11-13-19(38-3)14-12-18)25-28(36)32-23-10-6-7-15-34(23)29(25)37/h4-15,17,20,26,36H,16H2,1-3H3,(H,30,31)(H,33,35)/t20?,26-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 511.58 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 163355698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).