[3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C38H48N6O4 — CID 54191815

About [3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 54191815) has the molecular formula C38H48N6O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is [3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 54191815
• Molecular Formula: C38H48N6O4
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.37
• IUPAC Name: [3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4CC=C(C)C)CC3)(c3cccnc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C38H48N6O4/c1-27(2)12-20-44-32-11-7-6-10-31(32)41-37(44)40-30-13-18-42(19-14-30)21-15-38(29-9-8-17-39-25-29)16-22-43(26-38)36(45)28-23-33(46-3)35(48-5)34(24-28)47-4/h6-12,17,23-25,30H,13-16,18-22,26H2,1-5H3,(H,40,41)
• InChIKey: PJAJYUKMGVVBOP-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 93.98 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	652.84
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 54191815) is [3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

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

The canonical SMILES for [3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4CC=C(C)C)CC3)(c3cccnc3)C2)cc(OC)c1OC.

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

The InChIKey is PJAJYUKMGVVBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O4/c1-27(2)12-20-44-32-11-7-6-10-31(32)41-37(44)40-30-13-18-42(19-14-30)21-15-38(29-9-8-17-39-25-29)16-22-43(26-38)36(45)28-23-33(46-3)35(48-5)34(24-28)47-4/h6-12,17,23-25,30H,13-16,18-22,26H2,1-5H3,(H,40,41).

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

[3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 652.84 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 54191815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).