10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one

C25H28N6O2 — CID 20549855

IUPAC10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCc1nn(C)c2c1N(C(=O)CN1CCN(Cc3ccccc3)CC1)c1ccccc1NC2=O
InChIInChI=1S/C25H28N6O2/c1-18-23-24(28(2)27-18)25(33)26-20-10-6-7-11-21(20)31(23)22(32)17-30-14-12-29(13-15-30)16-19-8-4-3-5-9-19/h3-11H,12-17H2,1-2H3,(H,26,33)
InChIKeyOARGRIRGCRGHGK-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.78
Rot. Bonds4

About 10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one

10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (PubChem CID 20549855) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
PubChem CID20549855
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCc1nn(C)c2c1N(C(=O)CN1CCN(Cc3ccccc3)CC1)c1ccccc1NC2=O
InChIInChI=1S/C25H28N6O2/c1-18-23-24(28(2)27-18)25(33)26-20-10-6-7-11-21(20)31(23)22(32)17-30-14-12-29(13-15-30)16-19-8-4-3-5-9-19/h3-11H,12-17H2,1-2H3,(H,26,33)
InChIKeyOARGRIRGCRGHGK-UHFFFAOYSA-N
XLogP2.78
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549983
1,3-dimethyl-10-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one;hydrochloride
CID 162641398
1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 70385064
10-[2-(dimethylamino)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549961
10-(5-chloropentanoyl)-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549822
1-methyl-3-propan-2-yl-10-(2-pyrrolidin-1-ylacetyl)-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549831
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549900
10-[2-(dimethylamino)propanoyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549817
1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515481
10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549927
1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride
CID 51371251
4-[2-(4-benzylpiperazin-1-yl)acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 55471388

Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The IUPAC name of 10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (CID 20549855) is 10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is Cc1nn(C)c2c1N(C(=O)CN1CCN(Cc3ccccc3)CC1)c1ccccc1NC2=O.
What is the InChIKey of 10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The InChIKey is OARGRIRGCRGHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-18-23-24(28(2)27-18)25(33)26-20-10-6-7-11-21(20)31(23)22(32)17-30-14-12-29(13-15-30)16-19-8-4-3-5-9-19/h3-11H,12-17H2,1-2H3,(H,26,33).
What are the key properties of 10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one has a molecular weight of 444.54 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 20549855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).