(3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone

C18H25NO — CID 116609372

IUPAC(3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESCC1CC(C)CC(C(=O)c2ccc3c(c2)CNCC3)C1
InChIInChI=1S/C18H25NO/c1-12-7-13(2)9-16(8-12)18(20)15-4-3-14-5-6-19-11-17(14)10-15/h3-4,10,12-13,16,19H,5-9,11H2,1-2H3
InChIKeyJTVGPDFVXZVTTD-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.59
Rot. Bonds2

About (3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone

(3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone (PubChem CID 116609372) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
PubChem CID116609372
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESCC1CC(C)CC(C(=O)c2ccc3c(c2)CNCC3)C1
InChIInChI=1S/C18H25NO/c1-12-7-13(2)9-16(8-12)18(20)15-4-3-14-5-6-19-11-17(14)10-15/h3-4,10,12-13,16,19H,5-9,11H2,1-2H3
InChIKeyJTVGPDFVXZVTTD-UHFFFAOYSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The IUPAC name of (3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone (CID 116609372) is (3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.
What is the SMILES notation for (3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The canonical SMILES for (3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is CC1CC(C)CC(C(=O)c2ccc3c(c2)CNCC3)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The InChIKey is JTVGPDFVXZVTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-12-7-13(2)9-16(8-12)18(20)15-4-3-14-5-6-19-11-17(14)10-15/h3-4,10,12-13,16,19H,5-9,11H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
(3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone has a molecular weight of 271.40 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is sourced from PubChem (CID 116609372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).