2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile

C23H28N4O — CID 1451824

IUPAC2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(N3CCCN(C(=O)C4CCCCC4)CC3)nc12
InChIInChI=1S/C23H28N4O/c1-17-7-5-10-19-15-20(16-24)22(25-21(17)19)26-11-6-12-27(14-13-26)23(28)18-8-3-2-4-9-18/h5,7,10,15,18H,2-4,6,8-9,11-14H2,1H3
InChIKeyYZLOVWIEAMYRCX-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.03
Rot. Bonds2

About 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile

2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile (PubChem CID 1451824) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
PubChem CID1451824
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(N3CCCN(C(=O)C4CCCCC4)CC3)nc12
InChIInChI=1S/C23H28N4O/c1-17-7-5-10-19-15-20(16-24)22(25-21(17)19)26-11-6-12-27(14-13-26)23(28)18-8-3-2-4-9-18/h5,7,10,15,18H,2-4,6,8-9,11-14H2,1H3
InChIKeyYZLOVWIEAMYRCX-UHFFFAOYSA-N
XLogP4.03
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(cyclopropanecarbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 110348550
8-methyl-2-(4-oxopiperidin-1-yl)quinoline-3-carbonitrile
CID 82233252
2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 1451733
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile
CID 3207674
8-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
CID 865136
cyclohexyl-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 133468891
2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 70727057
4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide
CID 43815109
[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
CID 66776677
2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 166397338
cyclohexyl-[4-(2-ethyl-6-methylphenyl)piperazin-1-yl]methanone
CID 113075979
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 43812187

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile (CID 1451824) is 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile is Cc1cccc2cc(C#N)c(N3CCCN(C(=O)C4CCCCC4)CC3)nc12.
What is the InChIKey of 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
The InChIKey is YZLOVWIEAMYRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17-7-5-10-19-15-20(16-24)22(25-21(17)19)26-11-6-12-27(14-13-26)23(28)18-8-3-2-4-9-18/h5,7,10,15,18H,2-4,6,8-9,11-14H2,1H3.
What are the key properties of 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile has a molecular weight of 376.50 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile is sourced from PubChem (CID 1451824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).