ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate

C32H40N4O6 — CID 19055385

About ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate (PubChem CID 19055385) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 19055385
• Molecular Formula: C32H40N4O6
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(OC)c2OC)CC1
• InChI: InChI=1S/C32H40N4O6/c1-6-42-31(39)35-16-14-34(15-17-35)27(38)20-36-24-12-8-7-11-22(24)33-23-18-32(2,3)19-25(37)28(23)29(36)21-10-9-13-26(40-4)30(21)41-5/h7-13,29,33H,6,14-20H2,1-5H3
• InChIKey: VZGWDIQRCSNEHP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate (CID 19055385) is ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(OC)c2OC)CC1.

What is the InChIKey of ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is VZGWDIQRCSNEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-6-42-31(39)35-16-14-34(15-17-35)27(38)20-36-24-12-8-7-11-22(24)33-23-18-32(2,3)19-25(37)28(23)29(36)21-10-9-13-26(40-4)30(21)41-5/h7-13,29,33H,6,14-20H2,1-5H3.

What are the key properties of ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?

ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 576.69 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 19055385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).