tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate

C39H49Cl2N5O4 — CID 76588629

About tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate (PubChem CID 76588629) has the molecular formula C39H49Cl2N5O4 and a molecular weight of 722.76 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate
• PubChem CID: 76588629
• Molecular Formula: C39H49Cl2N5O4
• Molecular Weight: 722.76 g/mol
• Exact Mass: 721.32
• IUPAC Name: tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C39H49Cl2N5O4/c1-10-49-31-23-32(36(2,3)4)42-24-30(31)33-44-38(8,25-11-15-27(40)16-12-25)39(9,26-13-17-28(41)18-14-26)46(33)35(48)45-21-19-29(20-22-45)43-34(47)50-37(5,6)7/h11-18,23-24,29H,10,19-22H2,1-9H3,(H,43,47)
• InChIKey: CKXDMQUDOXHXII-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 96.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.76
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate (CID 76588629) is tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate is CCOc1cc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate?

The InChIKey is CKXDMQUDOXHXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49Cl2N5O4/c1-10-49-31-23-32(36(2,3)4)42-24-30(31)33-44-38(8,25-11-15-27(40)16-12-25)39(9,26-13-17-28(41)18-14-26)46(33)35(48)45-21-19-29(20-22-45)43-34(47)50-37(5,6)7/h11-18,23-24,29H,10,19-22H2,1-9H3,(H,43,47).

What are the key properties of tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 722.76 g/mol, XLogP of 9.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 76588629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).