2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C31H34N4O5 — CID 155299070

About 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 155299070) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 155299070
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: COc1ccc(COC2=CC=CC(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)N2)cc1
• InChI: InChI=1S/C31H34N4O5/c1-38-24-8-5-21(6-9-24)20-40-30-4-2-3-26(33-30)22-11-14-34(15-12-22)19-29-32-27-10-7-23(31(36)37)17-28(27)35(29)18-25-13-16-39-25/h2-11,17,25-26,33H,12-16,18-20H2,1H3,(H,36,37)
• InChIKey: LPFQLRHIUFEQDC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 98.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 155299070) is 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is COc1ccc(COC2=CC=CC(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)N2)cc1.

What is the InChIKey of 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is LPFQLRHIUFEQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-38-24-8-5-21(6-9-24)20-40-30-4-2-3-26(33-30)22-11-14-34(15-12-22)19-29-32-27-10-7-23(31(36)37)17-28(27)35(29)18-25-13-16-39-25/h2-11,17,25-26,33H,12-16,18-20H2,1H3,(H,36,37).

What are the key properties of 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 542.64 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155299070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).