5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one

C16H23NO2 — CID 82133086

IUPAC5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc(C)c(C)c2c1C(CC(C)C)CNC2=O
InChIInChI=1S/C16H23NO2/c1-9(2)6-12-8-17-16(18)14-11(4)10(3)7-13(19-5)15(12)14/h7,9,12H,6,8H2,1-5H3,(H,17,18)
InChIKeyMMRMMLNZKADBAC-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.19
Rot. Bonds3

About 5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one

5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 82133086) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID82133086
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc(C)c(C)c2c1C(CC(C)C)CNC2=O
InChIInChI=1S/C16H23NO2/c1-9(2)6-12-8-17-16(18)14-11(4)10(3)7-13(19-5)15(12)14/h7,9,12H,6,8H2,1-5H3,(H,17,18)
InChIKeyMMRMMLNZKADBAC-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-methoxy-5,8-dimethyl-4-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
CID 82130921
7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 83008216
4-methoxy-7-methyl-3-(2-methylpropyl)-2,3-dihydroinden-1-one
CID 82082522
6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 82158675
5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione
CID 116856067
4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 82129525
6-methoxy-8,9-dimethyl-4,5-dihydro-2-benzazepine-1,3-dione
CID 82159073
6,7-dichloro-5-methoxy-2-(2-methylpropyl)-2,3-dihydroinden-1-one
CID 20520767
5-methyl-3-(2-methylpropyl)-2,3-dihydro-1H-indole
CID 106820143
6,7-dimethyl-4-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 82127242
5-[(2,3,5-trimethylphenoxy)methyl]-1,3-oxazolidin-2-one
CID 21496496
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)aziridine
CID 82470889

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 82133086) is 5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one is COc1cc(C)c(C)c2c1C(CC(C)C)CNC2=O.
What is the InChIKey of 5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is MMRMMLNZKADBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-9(2)6-12-8-17-16(18)14-11(4)10(3)7-13(19-5)15(12)14/h7,9,12H,6,8H2,1-5H3,(H,17,18).
What are the key properties of 5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one?
5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 261.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 82133086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).