8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one

C32H44N6O3 — CID 137189941

About 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one

8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one (PubChem CID 137189941) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one.

Molecular Properties

• Compound Name: 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one
• PubChem CID: 137189941
• Molecular Formula: C32H44N6O3
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.35
• IUPAC Name: 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one
• SMILES: COc1cc(CN2CCN(CCCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
• InChI: InChI=1S/C32H44N6O3/c1-35-32-26(22-33-35)24-38(30-12-9-8-11-29(30)34-32)31(39)13-7-5-4-6-10-14-36-15-17-37(18-16-36)23-25-19-27(40-2)21-28(20-25)41-3/h8-9,11-12,19-22,34H,4-7,10,13-18,23-24H2,1-3H3
• InChIKey: DRWATOKSPFWENI-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 75.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one?

The IUPAC name of 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one (CID 137189941) is 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one.

What is the SMILES notation for 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one?

The canonical SMILES for 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one is COc1cc(CN2CCN(CCCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1.

What is the InChIKey of 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one?

The InChIKey is DRWATOKSPFWENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O3/c1-35-32-26(22-33-35)24-38(30-12-9-8-11-29(30)34-32)31(39)13-7-5-4-6-10-14-36-15-17-37(18-16-36)23-25-19-27(40-2)21-28(20-25)41-3/h8-9,11-12,19-22,34H,4-7,10,13-18,23-24H2,1-3H3.

What are the key properties of 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one?

8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one has a molecular weight of 560.74 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one is sourced from PubChem (CID 137189941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).