7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one

C18H26N2O — CID 71651025

IUPAC7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
SMILESCc1cccc(C2CC3CCC(N(C)C)CC3C(=O)N2)c1
InChIInChI=1S/C18H26N2O/c1-12-5-4-6-14(9-12)17-10-13-7-8-15(20(2)3)11-16(13)18(21)19-17/h4-6,9,13,15-17H,7-8,10-11H2,1-3H3,(H,19,21)
InChIKeyKPWHDGMRMMBHJE-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.90
Rot. Bonds2

About 7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one

7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one (PubChem CID 71651025) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
PubChem CID71651025
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
SMILESCc1cccc(C2CC3CCC(N(C)C)CC3C(=O)N2)c1
InChIInChI=1S/C18H26N2O/c1-12-5-4-6-14(9-12)17-10-13-7-8-15(20(2)3)11-16(13)18(21)19-17/h4-6,9,13,15-17H,7-8,10-11H2,1-3H3,(H,19,21)
InChIKeyKPWHDGMRMMBHJE-UHFFFAOYSA-N
XLogP2.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one (CID 71651025) is 7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one is Cc1cccc(C2CC3CCC(N(C)C)CC3C(=O)N2)c1.
What is the InChIKey of 7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The InChIKey is KPWHDGMRMMBHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-12-5-4-6-14(9-12)17-10-13-7-8-15(20(2)3)11-16(13)18(21)19-17/h4-6,9,13,15-17H,7-8,10-11H2,1-3H3,(H,19,21).
What are the key properties of 7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-3-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 71651025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).