methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C34H35ClN4O4 — CID 171616408

About methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 171616408) has the molecular formula C34H35ClN4O4 and a molecular weight of 599.13 g/mol. Its IUPAC name is methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 171616408
• Molecular Formula: C34H35ClN4O4
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.23
• IUPAC Name: methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cn4)C=C5)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C34H35ClN4O4/c1-34(30-9-7-25(35)19-36-30)14-10-23-4-3-5-27(32(23)43-34)22-11-15-38(16-12-22)21-31-37-28-8-6-24(33(40)41-2)18-29(28)39(31)20-26-13-17-42-26/h3-10,14,18-19,22,26H,11-13,15-17,20-21H2,1-2H3
• InChIKey: FEXHDQCSRXEFJI-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 171616408) is methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cn4)C=C5)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is FEXHDQCSRXEFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN4O4/c1-34(30-9-7-25(35)19-36-30)14-10-23-4-3-5-27(32(23)43-34)22-11-15-38(16-12-22)21-31-37-28-8-6-24(33(40)41-2)18-29(28)39(31)20-26-13-17-42-26/h3-10,14,18-19,22,26H,11-13,15-17,20-21H2,1-2H3.

What are the key properties of methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 599.13 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 171616408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).