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

C32H36N6O3 — CID 19055255

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

6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19055255) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19055255
• Molecular Formula: C32H36N6O3
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.28
• IUPAC Name: 6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(c3ncccn3)CC2)cc1
• InChI: InChI=1S/C32H36N6O3/c1-32(2)19-25-29(27(39)20-32)30(22-9-11-23(41-3)12-10-22)38(26-8-5-4-7-24(26)35-25)21-28(40)36-15-17-37(18-16-36)31-33-13-6-14-34-31/h4-14,30,35H,15-21H2,1-3H3
• InChIKey: XRVNUDOGARLXAA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19055255) is 6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(c3ncccn3)CC2)cc1.

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

The InChIKey is XRVNUDOGARLXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-32(2)19-25-29(27(39)20-32)30(22-9-11-23(41-3)12-10-22)38(26-8-5-4-7-24(26)35-25)21-28(40)36-15-17-37(18-16-36)31-33-13-6-14-34-31/h4-14,30,35H,15-21H2,1-3H3.

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

6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 552.68 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19055255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).