methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C30H35N3O7 — CID 6669574

About methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6669574) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6669574
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C=C(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)O[C@@H](OCCCCO)C2)cc1
• InChI: InChI=1S/C30H35N3O7/c1-38-29(36)21-10-8-20(9-11-21)22-18-26(40-27(19-22)39-17-5-4-16-34)28(35)32-14-12-23(13-15-32)33-25-7-3-2-6-24(25)31-30(33)37/h2-3,6-11,18,22-23,27,34H,4-5,12-17,19H2,1H3,(H,31,37)/t22-,27+/m0/s1
• InChIKey: XDQDJTGFIRSASF-WXVAWEFUSA-N
• XLogP: 3.48
• TPSA: 123.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
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 methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6669574) is methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@H]2C=C(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)O[C@@H](OCCCCO)C2)cc1.

What is the InChIKey of methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is XDQDJTGFIRSASF-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-38-29(36)21-10-8-20(9-11-21)22-18-26(40-27(19-22)39-17-5-4-16-34)28(35)32-14-12-23(13-15-32)33-25-7-3-2-6-24(25)31-30(33)37/h2-3,6-11,18,22-23,27,34H,4-5,12-17,19H2,1H3,(H,31,37)/t22-,27+/m0/s1.

What are the key properties of methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 549.62 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6669574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).