7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one

C31H42N6O3 — CID 137212771

About 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one

7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one (PubChem CID 137212771) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one.

Molecular Properties

• Compound Name: 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one
• PubChem CID: 137212771
• Molecular Formula: C31H42N6O3
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.33
• IUPAC Name: 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one
• SMILES: COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
• InChI: InChI=1S/C31H42N6O3/c1-34-31-25(21-32-34)23-37(29-11-8-7-10-28(29)33-31)30(38)12-6-4-5-9-13-35-14-16-36(17-15-35)22-24-18-26(39-2)20-27(19-24)40-3/h7-8,10-11,18-21,33H,4-6,9,12-17,22-23H2,1-3H3
• InChIKey: JMDBRPIWAAFYSL-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 75.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	4.80
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 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one?

The IUPAC name of 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one (CID 137212771) is 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one.

What is the SMILES notation for 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one?

The canonical SMILES for 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one is COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1.

What is the InChIKey of 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one?

The InChIKey is JMDBRPIWAAFYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-34-31-25(21-32-34)23-37(29-11-8-7-10-28(29)33-31)30(38)12-6-4-5-9-13-35-14-16-36(17-15-35)22-24-18-26(39-2)20-27(19-24)40-3/h7-8,10-11,18-21,33H,4-6,9,12-17,22-23H2,1-3H3.

What are the key properties of 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one?

7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one has a molecular weight of 546.72 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one is sourced from PubChem (CID 137212771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).