[3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C33H40N6O4 — CID 18465055

About [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18465055) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 18465055
• Molecular Formula: C33H40N6O4
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.31
• IUPAC Name: [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5[nH]4)CC3)(c3ccncc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C33H40N6O4/c1-41-28-21-24(22-29(42-2)30(28)43-3)31(40)39-18-12-33(23-39,25-9-13-34-14-10-25)11-17-37-15-6-16-38(20-19-37)32-35-26-7-4-5-8-27(26)36-32/h4-5,7-10,13-14,21-22H,6,11-12,15-20,23H2,1-3H3,(H,35,36)
• InChIKey: KQVQDRUTSUCZAI-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 96.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18465055) is [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5[nH]4)CC3)(c3ccncc3)C2)cc(OC)c1OC.

What is the InChIKey of [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is KQVQDRUTSUCZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-41-28-21-24(22-29(42-2)30(28)43-3)31(40)39-18-12-33(23-39,25-9-13-34-14-10-25)11-17-37-15-6-16-38(20-19-37)32-35-26-7-4-5-8-27(26)36-32/h4-5,7-10,13-14,21-22H,6,11-12,15-20,23H2,1-3H3,(H,35,36).

What are the key properties of [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 584.72 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18465055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).