(3-ethylcyclohexyl)-isoquinolin-5-ylmethanone

C18H21NO — CID 65402119

IUPAC(3-ethylcyclohexyl)-isoquinolin-5-ylmethanone
SMILESCCC1CCCC(C(=O)c2cccc3cnccc23)C1
InChIInChI=1S/C18H21NO/c1-2-13-5-3-6-14(11-13)18(20)17-8-4-7-15-12-19-10-9-16(15)17/h4,7-10,12-14H,2-3,5-6,11H2,1H3
InChIKeyLYUHHDJTAHQTFH-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.63
Rot. Bonds3

About (3-ethylcyclohexyl)-isoquinolin-5-ylmethanone

(3-ethylcyclohexyl)-isoquinolin-5-ylmethanone (PubChem CID 65402119) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (3-ethylcyclohexyl)-isoquinolin-5-ylmethanone.

Molecular Properties

Compound Name(3-ethylcyclohexyl)-isoquinolin-5-ylmethanone
PubChem CID65402119
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(3-ethylcyclohexyl)-isoquinolin-5-ylmethanone
SMILESCCC1CCCC(C(=O)c2cccc3cnccc23)C1
InChIInChI=1S/C18H21NO/c1-2-13-5-3-6-14(11-13)18(20)17-8-4-7-15-12-19-10-9-16(15)17/h4,7-10,12-14H,2-3,5-6,11H2,1H3
InChIKeyLYUHHDJTAHQTFH-UHFFFAOYSA-N
XLogP4.63
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Benzoylpyridine
CID 26731
(1-hexyl-5-phenyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418307
17-(3-Pyridinyl)androsta-4,16-dien-3-one
CID 196941
Phenyl-3-pyridinylmethanone
CID 21540
10,10-Bis(4-pyridinylmethyl)-9(10H)-anthracenone
CID 656732
Dmp-543
CID 9887884
Benzo(g)isoquinoline-5,10-dione
CID 100650
naphthalen-1-yl(1-pentyl-5-phenyl-1H-pyrrol-3-yl)methanone
CID 44418304
Jwh-146
CID 44418308
Jwh-370
CID 44418312
2-Isoquinolinium-2-yl-1-phenylethan-1-one bromide
CID 2794851
1-Isoquinolinyl phenyl ketone
CID 280081

Frequently Asked Questions

What is the IUPAC name of (3-ethylcyclohexyl)-isoquinolin-5-ylmethanone?
The IUPAC name of (3-ethylcyclohexyl)-isoquinolin-5-ylmethanone (CID 65402119) is (3-ethylcyclohexyl)-isoquinolin-5-ylmethanone.
What is the SMILES notation for (3-ethylcyclohexyl)-isoquinolin-5-ylmethanone?
The canonical SMILES for (3-ethylcyclohexyl)-isoquinolin-5-ylmethanone is CCC1CCCC(C(=O)c2cccc3cnccc23)C1.
What is the InChIKey of (3-ethylcyclohexyl)-isoquinolin-5-ylmethanone?
The InChIKey is LYUHHDJTAHQTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-2-13-5-3-6-14(11-13)18(20)17-8-4-7-15-12-19-10-9-16(15)17/h4,7-10,12-14H,2-3,5-6,11H2,1H3.
What are the key properties of (3-ethylcyclohexyl)-isoquinolin-5-ylmethanone?
(3-ethylcyclohexyl)-isoquinolin-5-ylmethanone has a molecular weight of 267.37 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylcyclohexyl)-isoquinolin-5-ylmethanone is sourced from PubChem (CID 65402119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).