6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one

C30H40N6O3 — CID 137212770

About 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one

6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one (PubChem CID 137212770) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one.

Molecular Properties

• Compound Name: 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one
• PubChem CID: 137212770
• Molecular Formula: C30H40N6O3
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.32
• IUPAC Name: 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one
• SMILES: COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
• InChI: InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(37)11-5-4-8-12-34-13-15-35(16-14-34)21-23-17-25(38-2)19-26(18-23)39-3/h6-7,9-10,17-20,32H,4-5,8,11-16,21-22H2,1-3H3
• InChIKey: FWHCOVUYSHAHBM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 75.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.41
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 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one?

The IUPAC name of 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one (CID 137212770) is 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one.

What is the SMILES notation for 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one?

The canonical SMILES for 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one is COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1.

What is the InChIKey of 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one?

The InChIKey is FWHCOVUYSHAHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(37)11-5-4-8-12-34-13-15-35(16-14-34)21-23-17-25(38-2)19-26(18-23)39-3/h6-7,9-10,17-20,32H,4-5,8,11-16,21-22H2,1-3H3.

What are the key properties of 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one?

6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one has a molecular weight of 532.69 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one is sourced from PubChem (CID 137212770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).