[4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate

About [4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate

[4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate (PubChem CID 70239259) has the molecular formula C40H48N4O8 and a molecular weight of 712.84 g/mol. Its IUPAC name is [4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate.

Molecular Properties

Compound Name	[4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate
PubChem CID	70239259
Molecular Formula	C40H48N4O8
Molecular Weight	712.84 g/mol
Exact Mass	712.35
IUPAC Name	[4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate
SMILES	CCCC(=O)Oc1c(OC)cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccc(OC)c(OC)c3)C2)cc1OC
InChI	InChI=1S/C40H48N4O8/c1-6-9-35(45)52-37-33(50-4)22-27(23-34(37)51-5)39(47)44-21-17-40(25-44,28-12-13-31(48-2)32(24-28)49-3)16-20-43-18-14-26(15-19-43)36(46)38-41-29-10-7-8-11-30(29)42-38/h7-8,10-13,22-24,26H,6,9,14-21,25H2,1-5H3,(H,41,42)
InChIKey	KZBMQUCNQPYBNM-UHFFFAOYSA-N
XLogP	6.07
TPSA	132.52 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate?

The IUPAC name of [4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate (CID 70239259) is [4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate.

What is the SMILES notation for [4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate?

The canonical SMILES for [4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate is CCCC(=O)Oc1c(OC)cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccc(OC)c(OC)c3)C2)cc1OC.

What is the InChIKey of [4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate?

The InChIKey is KZBMQUCNQPYBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O8/c1-6-9-35(45)52-37-33(50-4)22-27(23-34(37)51-5)39(47)44-21-17-40(25-44,28-12-13-31(48-2)32(24-28)49-3)16-20-43-18-14-26(15-19-43)36(46)38-41-29-10-7-8-11-30(29)42-38/h7-8,10-13,22-24,26H,6,9,14-21,25H2,1-5H3,(H,41,42).

What are the key properties of [4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate?

[4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate has a molecular weight of 712.84 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate is sourced from PubChem (CID 70239259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).