1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one

C21H26N6O — CID 158767293

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one
SMILESCN1CCCN(CC(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3nn2)CC1
InChIInChI=1S/C21H26N6O/c1-25-6-3-7-27(9-8-25)15-20(28)12-19-11-17-10-16(4-5-21(17)24-23-19)18-13-22-26(2)14-18/h4-5,10-11,13-14H,3,6-9,12,15H2,1-2H3
InChIKeyIPKNRCHZXXIEAX-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.78
Rot. Bonds5

About 1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one

1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one (PubChem CID 158767293) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one
PubChem CID158767293
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one
SMILESCN1CCCN(CC(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3nn2)CC1
InChIInChI=1S/C21H26N6O/c1-25-6-3-7-27(9-8-25)15-20(28)12-19-11-17-10-16(4-5-21(17)24-23-19)18-13-22-26(2)14-18/h4-5,10-11,13-14H,3,6-9,12,15H2,1-2H3
InChIKeyIPKNRCHZXXIEAX-UHFFFAOYSA-N
XLogP1.78
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-pyrrolidin-1-ylpropan-2-one
CID 147925750
1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-morpholin-4-ylpropan-2-one
CID 148508594
1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one
CID 158712365
1-(4-methyl-1,4-diazepan-1-yl)-3-(6-pyridin-3-ylcinnolin-3-yl)propan-2-one
CID 147268962
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 147887718
1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 161061645
N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-2-pyrrolidin-1-ylacetamide
CID 138591284
1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 147043069
1-(4-methylpiperazin-1-yl)-3-[3-[1-(trideuteriomethyl)pyrazol-4-yl]-1,7-naphthyridin-6-yl]propan-2-one
CID 160947162
1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 159367015
1-(4,4-difluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 147553586
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 149206774

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one (CID 158767293) is 1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one is CN1CCCN(CC(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3nn2)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one?
The InChIKey is IPKNRCHZXXIEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-25-6-3-7-27(9-8-25)15-20(28)12-19-11-17-10-16(4-5-21(17)24-23-19)18-13-22-26(2)14-18/h4-5,10-11,13-14H,3,6-9,12,15H2,1-2H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one?
1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one has a molecular weight of 378.48 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one is sourced from PubChem (CID 158767293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).