1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one

C23H32N6O2 — CID 70385064

IUPAC1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCc1nn(C)c2c1N(C(=O)CCCCCN1CCN(C)CC1)c1ccccc1NC2=O
InChIInChI=1S/C23H32N6O2/c1-17-21-22(27(3)25-17)23(31)24-18-9-6-7-10-19(18)29(21)20(30)11-5-4-8-12-28-15-13-26(2)14-16-28/h6-7,9-10H,4-5,8,11-16H2,1-3H3,(H,24,31)
InChIKeyOFSHPSPZCCEDRN-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.77
Rot. Bonds6

About 1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one

1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (PubChem CID 70385064) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
PubChem CID70385064
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCc1nn(C)c2c1N(C(=O)CCCCCN1CCN(C)CC1)c1ccccc1NC2=O
InChIInChI=1S/C23H32N6O2/c1-17-21-22(27(3)25-17)23(31)24-18-9-6-7-10-19(18)29(21)20(30)11-5-4-8-12-28-15-13-26(2)14-16-28/h6-7,9-10H,4-5,8,11-16H2,1-3H3,(H,24,31)
InChIKeyOFSHPSPZCCEDRN-UHFFFAOYSA-N
XLogP2.77
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The IUPAC name of 1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (CID 70385064) is 1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is Cc1nn(C)c2c1N(C(=O)CCCCCN1CCN(C)CC1)c1ccccc1NC2=O.
What is the InChIKey of 1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The InChIKey is OFSHPSPZCCEDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-17-21-22(27(3)25-17)23(31)24-18-9-6-7-10-19(18)29(21)20(30)11-5-4-8-12-28-15-13-26(2)14-16-28/h6-7,9-10H,4-5,8,11-16H2,1-3H3,(H,24,31).
What are the key properties of 1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one has a molecular weight of 424.55 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 70385064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).