5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one

C14H17NO2 — CID 115063414

IUPAC5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one
SMILESCOc1cccc2c(=O)n(C)cc(C(C)C)c12
InChIInChI=1S/C14H17NO2/c1-9(2)11-8-15(3)14(16)10-6-5-7-12(17-4)13(10)11/h5-9H,1-4H3
InChIKeySHBTXCMKDHEAIR-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.67
Rot. Bonds2

About 5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one

5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one (PubChem CID 115063414) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one
PubChem CID115063414
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one
SMILESCOc1cccc2c(=O)n(C)cc(C(C)C)c12
InChIInChI=1S/C14H17NO2/c1-9(2)11-8-15(3)14(16)10-6-5-7-12(17-4)13(10)11/h5-9H,1-4H3
InChIKeySHBTXCMKDHEAIR-UHFFFAOYSA-N
XLogP2.67
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one
CID 115063489
5-methoxy-4-methyl-2-propan-2-ylisoquinolin-1-one
CID 115038305
8-methoxy-4-propan-2-yl-2H-isoquinolin-1-one
CID 115063386
1-(7-methoxy-1-methylindol-3-yl)-N-methylethanamine
CID 83860032
2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid
CID 82666117
4-bromo-2,5-dimethylisoquinolin-1-one
CID 134258730
4-ethyl-5-hydroxy-2-methylisoquinolin-1-one
CID 115063411
2-bromo-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 176902481
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
(1R)-1-(4-methoxy-1-methylindol-3-yl)propan-1-ol
CID 107360558
2-(4,8-dimethoxynaphthalen-1-yl)propanenitrile
CID 11333945

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one (CID 115063414) is 5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one is COc1cccc2c(=O)n(C)cc(C(C)C)c12.
What is the InChIKey of 5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one?
The InChIKey is SHBTXCMKDHEAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9(2)11-8-15(3)14(16)10-6-5-7-12(17-4)13(10)11/h5-9H,1-4H3.
What are the key properties of 5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one?
5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 115063414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).