6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C36H42N4O5 — CID 19055563

About 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19055563) has the molecular formula C36H42N4O5 and a molecular weight of 610.76 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19055563
• Molecular Formula: C36H42N4O5
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.32
• IUPAC Name: 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(N2CCN(C(=O)CN3c4ccccc4NC4=C(C(=O)CC(C)(C)C4)C3c3ccc(OC)c(OC)c3)CC2)cc1
• InChI: InChI=1S/C36H42N4O5/c1-36(2)21-28-34(30(41)22-36)35(24-10-15-31(44-4)32(20-24)45-5)40(29-9-7-6-8-27(29)37-28)23-33(42)39-18-16-38(17-19-39)25-11-13-26(43-3)14-12-25/h6-15,20,35,37H,16-19,21-23H2,1-5H3
• InChIKey: KEPXCVQOXDKWMX-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19055563) is 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(N2CCN(C(=O)CN3c4ccccc4NC4=C(C(=O)CC(C)(C)C4)C3c3ccc(OC)c(OC)c3)CC2)cc1.

What is the InChIKey of 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is KEPXCVQOXDKWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O5/c1-36(2)21-28-34(30(41)22-36)35(24-10-15-31(44-4)32(20-24)45-5)40(29-9-7-6-8-27(29)37-28)23-33(42)39-18-16-38(17-19-39)25-11-13-26(43-3)14-12-25/h6-15,20,35,37H,16-19,21-23H2,1-5H3.

What are the key properties of 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 610.76 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19055563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).