[4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone

C30H39N7O2 — CID 137200365

About [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone

[4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone (PubChem CID 137200365) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
• PubChem CID: 137200365
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
• SMILES: [H]/N=C(/COc1ccc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)cc1)N1CCN(CCC(C)(C)C)CC1
• InChI: InChI=1S/C30H39N7O2/c1-30(2,3)13-14-35-15-17-36(18-16-35)27(31)21-39-24-11-9-22(10-12-24)29(38)37-20-23-19-32-34(4)28(23)33-25-7-5-6-8-26(25)37/h5-12,19,31,33H,13-18,20-21H2,1-4H3/b31-27-
• InChIKey: KWVXICLNGWHDTA-QVTSOHHYSA-N
• XLogP: 4.73
• TPSA: 89.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?

The IUPAC name of [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone (CID 137200365) is [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone.

What is the SMILES notation for [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?

The canonical SMILES for [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone is [H]/N=C(/COc1ccc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)cc1)N1CCN(CCC(C)(C)C)CC1.

What is the InChIKey of [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?

The InChIKey is KWVXICLNGWHDTA-QVTSOHHYSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-30(2,3)13-14-35-15-17-36(18-16-35)27(31)21-39-24-11-9-22(10-12-24)29(38)37-20-23-19-32-34(4)28(23)33-25-7-5-6-8-26(25)37/h5-12,19,31,33H,13-18,20-21H2,1-4H3/b31-27-.

What are the key properties of [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?

[4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone has a molecular weight of 529.69 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-iminoethoxy]phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone is sourced from PubChem (CID 137200365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).