[4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone

C36H46Cl2N6O2 — CID 70260736

About [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone

[4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone (PubChem CID 70260736) has the molecular formula C36H46Cl2N6O2 and a molecular weight of 665.71 g/mol. Its IUPAC name is [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone
• PubChem CID: 70260736
• Molecular Formula: C36H46Cl2N6O2
• Molecular Weight: 665.71 g/mol
• Exact Mass: 664.31
• IUPAC Name: [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCN)CC1
• InChI: InChI=1S/C36H46Cl2N6O2/c1-7-46-30-23-31(34(2,3)4)40-24-29(30)32-41-35(5,25-9-13-27(37)14-10-25)36(6,26-11-15-28(38)16-12-26)44(32)33(45)43-21-19-42(20-22-43)18-8-17-39/h9-16,23-24H,7-8,17-22,39H2,1-6H3/t35-,36+/m0/s1
• InChIKey: NVVGUSRIMXCMNM-MPQUPPDSSA-N
• XLogP: 7.06
• TPSA: 87.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.71
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone?

The IUPAC name of [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone (CID 70260736) is [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone.

What is the SMILES notation for [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone?

The canonical SMILES for [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCN)CC1.

What is the InChIKey of [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone?

The InChIKey is NVVGUSRIMXCMNM-MPQUPPDSSA-N. The full InChI is InChI=1S/C36H46Cl2N6O2/c1-7-46-30-23-31(34(2,3)4)40-24-29(30)32-41-35(5,25-9-13-27(37)14-10-25)36(6,26-11-15-28(38)16-12-26)44(32)33(45)43-21-19-42(20-22-43)18-8-17-39/h9-16,23-24H,7-8,17-22,39H2,1-6H3/t35-,36+/m0/s1.

What are the key properties of [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone?

[4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone has a molecular weight of 665.71 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-aminopropyl)piperazin-1-yl]-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone is sourced from PubChem (CID 70260736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).