3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one

C18H21NO — CID 114970896

IUPAC3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one
SMILESO=C(CCC1CCCCC1)c1cccc2cnccc12
InChIInChI=1S/C18H21NO/c20-18(10-9-14-5-2-1-3-6-14)17-8-4-7-15-13-19-12-11-16(15)17/h4,7-8,11-14H,1-3,5-6,9-10H2
InChIKeyKVDMBIJMJDGBFZ-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.78
Rot. Bonds4

About 3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one

3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one (PubChem CID 114970896) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one
PubChem CID114970896
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one
SMILESO=C(CCC1CCCCC1)c1cccc2cnccc12
InChIInChI=1S/C18H21NO/c20-18(10-9-14-5-2-1-3-6-14)17-8-4-7-15-13-19-12-11-16(15)17/h4,7-8,11-14H,1-3,5-6,9-10H2
InChIKeyKVDMBIJMJDGBFZ-UHFFFAOYSA-N
XLogP4.78
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-isoquinolin-5-yl-2-piperidin-3-ylethanone
CID 116564336
4-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466
4-chloro-1-isoquinolin-5-ylbutan-1-one
CID 66047534
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one
CID 116556574
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
3-cyclopropyl-1-(4-methyl-3-pyridinyl)propan-1-one
CID 114877328
(3-ethylcyclohexyl)-isoquinolin-5-ylmethanone
CID 65402119
2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
3-cyclopentyl-1-quinoxalin-5-ylpropan-1-one
CID 114192891
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
cyclohexyl(isoquinolin-8-yl)methanone
CID 103134088

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one?
The IUPAC name of 3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one (CID 114970896) is 3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one?
The canonical SMILES for 3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one is O=C(CCC1CCCCC1)c1cccc2cnccc12.
What is the InChIKey of 3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one?
The InChIKey is KVDMBIJMJDGBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c20-18(10-9-14-5-2-1-3-6-14)17-8-4-7-15-13-19-12-11-16(15)17/h4,7-8,11-14H,1-3,5-6,9-10H2.
What are the key properties of 3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one?
3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one has a molecular weight of 267.37 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one is sourced from PubChem (CID 114970896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).