2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

C32H41ClN4O2 — CID 19055894

About 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide (PubChem CID 19055894) has the molecular formula C32H41ClN4O2 and a molecular weight of 549.16 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• PubChem CID: 19055894
• Molecular Formula: C32H41ClN4O2
• Molecular Weight: 549.16 g/mol
• Exact Mass: 548.29
• IUPAC Name: 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CC(C)(C)NC(C)(C)C1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C32H41ClN4O2/c1-30(2)17-24-28(26(38)18-30)29(20-11-13-21(33)14-12-20)37(25-10-8-7-9-23(25)35-24)19-27(39)34-22-15-31(3,4)36-32(5,6)16-22/h7-14,22,29,35-36H,15-19H2,1-6H3,(H,34,39)
• InChIKey: HGGMDQJGRJKFRG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.16
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide?

The IUPAC name of 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide (CID 19055894) is 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide.

What is the SMILES notation for 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide?

The canonical SMILES for 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CC(C)(C)NC(C)(C)C1)C2c1ccc(Cl)cc1.

What is the InChIKey of 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide?

The InChIKey is HGGMDQJGRJKFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O2/c1-30(2)17-24-28(26(38)18-30)29(20-11-13-21(33)14-12-20)37(25-10-8-7-9-23(25)35-24)19-27(39)34-22-15-31(3,4)36-32(5,6)16-22/h7-14,22,29,35-36H,15-19H2,1-6H3,(H,34,39).

What are the key properties of 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide?

2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide has a molecular weight of 549.16 g/mol, XLogP of 6.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide is sourced from PubChem (CID 19055894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).