methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C34H36N4O6 — CID 167015931

About methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 167015931) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 167015931
• Molecular Formula: C34H36N4O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.26
• IUPAC Name: methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C(C)=O)c(OC)c5)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C34H36N4O6/c1-22(39)27-9-7-23(17-31(27)41-2)21-44-33-6-4-5-28(36-33)24-11-14-37(15-12-24)20-32-35-29-10-8-25(34(40)42-3)18-30(29)38(32)19-26-13-16-43-26/h4-11,17-18,26H,12-16,19-21H2,1-3H3
• InChIKey: ZLLQDEZNUPZCPM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 105.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 167015931) is methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C(C)=O)c(OC)c5)n4)CC3)n(CC3CCO3)c2c1.

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

The InChIKey is ZLLQDEZNUPZCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-22(39)27-9-7-23(17-31(27)41-2)21-44-33-6-4-5-28(36-33)24-11-14-37(15-12-24)20-32-35-29-10-8-25(34(40)42-3)18-30(29)38(32)19-26-13-16-43-26/h4-11,17-18,26H,12-16,19-21H2,1-3H3.

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

methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 596.68 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 167015931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).