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

C34H39N5O4 — CID 19055364

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

6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19055364) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19055364
• Molecular Formula: C34H39N5O4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.30
• IUPAC Name: 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(c3ccccn3)CC2)c1OC
• InChI: InChI=1S/C34H39N5O4/c1-34(2)20-25-31(27(40)21-34)32(23-10-9-13-28(42-3)33(23)43-4)39(26-12-6-5-11-24(26)36-25)22-30(41)38-18-16-37(17-19-38)29-14-7-8-15-35-29/h5-15,32,36H,16-22H2,1-4H3
• InChIKey: IZYKBMHYXCESEN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19055364) is 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(c3ccccn3)CC2)c1OC.

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

The InChIKey is IZYKBMHYXCESEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-34(2)20-25-31(27(40)21-34)32(23-10-9-13-28(42-3)33(23)43-4)39(26-12-6-5-11-24(26)36-25)22-30(41)38-18-16-37(17-19-38)29-14-7-8-15-35-29/h5-15,32,36H,16-22H2,1-4H3.

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

6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 581.72 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19055364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).