8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C30H32N6O4 — CID 143420489

About 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 143420489) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 143420489
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: CN1CCN(C(O)Oc2ccc3c(c2)CCn2nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c2N3)CC1
• InChI: InChI=1S/C30H32N6O4/c1-34-15-17-35(18-16-34)30(38)40-24-11-12-25-21(19-24)13-14-36-29(32-25)26(28(31)37)27(33-36)20-7-9-23(10-8-20)39-22-5-3-2-4-6-22/h2-12,19,30,32,38H,13-18H2,1H3,(H2,31,37)
• InChIKey: WIZBPMZCMMKGHJ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 118.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The IUPAC name of 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 143420489) is 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

What is the SMILES notation for 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The canonical SMILES for 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is CN1CCN(C(O)Oc2ccc3c(c2)CCn2nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c2N3)CC1.

What is the InChIKey of 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The InChIKey is WIZBPMZCMMKGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-34-15-17-35(18-16-34)30(38)40-24-11-12-25-21(19-24)13-14-36-29(32-25)26(28(31)37)27(33-36)20-7-9-23(10-8-20)39-22-5-3-2-4-6-22/h2-12,19,30,32,38H,13-18H2,1H3,(H2,31,37).

What are the key properties of 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[hydroxy-(4-methylpiperazin-1-yl)methoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 143420489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).