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

C20H26N6O2 — CID 20549983

IUPAC1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCc1nn(C)c2c1N(C(=O)CN1CCCN(C)CC1)c1ccccc1NC2=O
InChIInChI=1S/C20H26N6O2/c1-14-18-19(24(3)22-14)20(28)21-15-7-4-5-8-16(15)26(18)17(27)13-25-10-6-9-23(2)11-12-25/h4-5,7-8H,6,9-13H2,1-3H3,(H,21,28)
InChIKeySCMLJAGGCJEQSJ-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.60
Rot. Bonds2

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

1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (PubChem CID 20549983) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
PubChem CID20549983
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCc1nn(C)c2c1N(C(=O)CN1CCCN(C)CC1)c1ccccc1NC2=O
InChIInChI=1S/C20H26N6O2/c1-14-18-19(24(3)22-14)20(28)21-15-7-4-5-8-16(15)26(18)17(27)13-25-10-6-9-23(2)11-12-25/h4-5,7-8H,6,9-13H2,1-3H3,(H,21,28)
InChIKeySCMLJAGGCJEQSJ-UHFFFAOYSA-N
XLogP1.60
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-10-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one;hydrochloride
CID 162641398
10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549855
1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 70385064
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-(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
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549900
1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515481
1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride
CID 51371251
10-[2-(dimethylamino)propanoyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549817
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431
ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 70247384

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The IUPAC name of 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) is 1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is Cc1nn(C)c2c1N(C(=O)CN1CCCN(C)CC1)c1ccccc1NC2=O.
What is the InChIKey of 1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The InChIKey is SCMLJAGGCJEQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-14-18-19(24(3)22-14)20(28)21-15-7-4-5-8-16(15)26(18)17(27)13-25-10-6-9-23(2)11-12-25/h4-5,7-8H,6,9-13H2,1-3H3,(H,21,28).
What are the key properties of 1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one has a molecular weight of 382.47 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 20549983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).