1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone

C37H44N4O7 — CID 67699356

About 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone

1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone (PubChem CID 67699356) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone.

Molecular Properties

• Compound Name: 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone
• PubChem CID: 67699356
• Molecular Formula: C37H44N4O7
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.32
• IUPAC Name: 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone
• SMILES: COc1ccc(C2(CCN3CCCCC3C(=O)c3nc4ccccc4[nH]3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
• InChI: InChI=1S/C37H44N4O7/c1-44-29-14-13-25(22-30(29)45-2)37(16-19-41(23-37)36(43)24-20-31(46-3)34(48-5)32(21-24)47-4)15-18-40-17-9-8-12-28(40)33(42)35-38-26-10-6-7-11-27(26)39-35/h6-7,10-11,13-14,20-22,28H,8-9,12,15-19,23H2,1-5H3,(H,38,39)
• InChIKey: NFIOXTPVPNQKDA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 115.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone?

The IUPAC name of 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone (CID 67699356) is 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone.

What is the SMILES notation for 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone?

The canonical SMILES for 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone is COc1ccc(C2(CCN3CCCCC3C(=O)c3nc4ccccc4[nH]3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC.

What is the InChIKey of 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone?

The InChIKey is NFIOXTPVPNQKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O7/c1-44-29-14-13-25(22-30(29)45-2)37(16-19-41(23-37)36(43)24-20-31(46-3)34(48-5)32(21-24)47-4)15-18-40-17-9-8-12-28(40)33(42)35-38-26-10-6-7-11-27(26)39-35/h6-7,10-11,13-14,20-22,28H,8-9,12,15-19,23H2,1-5H3,(H,38,39).

What are the key properties of 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone?

1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone has a molecular weight of 656.78 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone is sourced from PubChem (CID 67699356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).