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

C37H45N9O4 — CID 18464617

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

[3-pyridin-4-yl-3-[2-[4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18464617) has the molecular formula C37H45N9O4 and a molecular weight of 679.83 g/mol. Its IUPAC name is [3-pyridin-4-yl-3-[2-[4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-pyridin-4-yl-3-[2-[4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 18464617
• Molecular Formula: C37H45N9O4
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.36
• IUPAC Name: [3-pyridin-4-yl-3-[2-[4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5n4CCn4ccnn4)CC3)(c3ccncc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C37H45N9O4/c1-48-32-25-28(26-33(49-2)34(32)50-3)35(47)44-19-12-37(27-44,29-9-13-38-14-10-29)11-18-42-16-6-17-43(22-21-42)36-40-30-7-4-5-8-31(30)46(36)24-23-45-20-15-39-41-45/h4-5,7-10,13-15,20,25-26H,6,11-12,16-19,21-24,27H2,1-3H3
• InChIKey: BWBLTRHSCYKMPG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 115.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [3-pyridin-4-yl-3-[2-[4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18464617) is [3-pyridin-4-yl-3-[2-[4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

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

The canonical SMILES for [3-pyridin-4-yl-3-[2-[4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5n4CCn4ccnn4)CC3)(c3ccncc3)C2)cc(OC)c1OC.

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

The InChIKey is BWBLTRHSCYKMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N9O4/c1-48-32-25-28(26-33(49-2)34(32)50-3)35(47)44-19-12-37(27-44,29-9-13-38-14-10-29)11-18-42-16-6-17-43(22-21-42)36-40-30-7-4-5-8-31(30)46(36)24-23-45-20-15-39-41-45/h4-5,7-10,13-15,20,25-26H,6,11-12,16-19,21-24,27H2,1-3H3.

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

[3-pyridin-4-yl-3-[2-[4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 679.83 g/mol, XLogP of 4.14, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-pyridin-4-yl-3-[2-[4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18464617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).