4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one

C19H27NO2 — CID 132596146

IUPAC4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one
SMILESCOc1ccc2c(c1)C(C)(CC1CCCCC1)CN(C)C2=O
InChIInChI=1S/C19H27NO2/c1-19(12-14-7-5-4-6-8-14)13-20(2)18(21)16-10-9-15(22-3)11-17(16)19/h9-11,14H,4-8,12-13H2,1-3H3
InChIKeyVUNBHNKCJWOZKR-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.01
Rot. Bonds3

About 4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one

4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one (PubChem CID 132596146) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one
PubChem CID132596146
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one
SMILESCOc1ccc2c(c1)C(C)(CC1CCCCC1)CN(C)C2=O
InChIInChI=1S/C19H27NO2/c1-19(12-14-7-5-4-6-8-14)13-20(2)18(21)16-10-9-15(22-3)11-17(16)19/h9-11,14H,4-8,12-13H2,1-3H3
InChIKeyVUNBHNKCJWOZKR-UHFFFAOYSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one?
The IUPAC name of 4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one (CID 132596146) is 4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one?
The canonical SMILES for 4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one is COc1ccc2c(c1)C(C)(CC1CCCCC1)CN(C)C2=O.
What is the InChIKey of 4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one?
The InChIKey is VUNBHNKCJWOZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-19(12-14-7-5-4-6-8-14)13-20(2)18(21)16-10-9-15(22-3)11-17(16)19/h9-11,14H,4-8,12-13H2,1-3H3.
What are the key properties of 4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one?
4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one has a molecular weight of 301.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-6-methoxy-2,4-dimethyl-3H-isoquinolin-1-one is sourced from PubChem (CID 132596146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).