1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate

C30H44N4O6 — CID 143914268

About 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate (PubChem CID 143914268) has the molecular formula C30H44N4O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate
• PubChem CID: 143914268
• Molecular Formula: C30H44N4O6
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.33
• IUPAC Name: 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate
• SMILES: COCCCCn1c(C(=O)N(CC2=CN(C(=O)OC(C)(C)C)CC(C(=O)OC)C2)CC(C)C)nc2ccccc21
• InChI: InChI=1S/C30H44N4O6/c1-21(2)17-32(18-22-16-23(28(36)39-7)20-33(19-22)29(37)40-30(3,4)5)27(35)26-31-24-12-8-9-13-25(24)34(26)14-10-11-15-38-6/h8-9,12-13,19,21,23H,10-11,14-18,20H2,1-7H3
• InChIKey: RQOXKLRQYAVAIA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 103.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate (CID 143914268) is 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate is COCCCCn1c(C(=O)N(CC2=CN(C(=O)OC(C)(C)C)CC(C(=O)OC)C2)CC(C)C)nc2ccccc21.

What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate?

The InChIKey is RQOXKLRQYAVAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O6/c1-21(2)17-32(18-22-16-23(28(36)39-7)20-33(19-22)29(37)40-30(3,4)5)27(35)26-31-24-12-8-9-13-25(24)34(26)14-10-11-15-38-6/h8-9,12-13,19,21,23H,10-11,14-18,20H2,1-7H3.

What are the key properties of 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate has a molecular weight of 556.70 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-methyl 5-[[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyridine-1,3-dicarboxylate is sourced from PubChem (CID 143914268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).