3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one

C28H32N2O4 — CID 51687019

IUPAC3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
SMILESCOc1cc2c(cc1OC)[C@H](c1cc3cccc(C)c3[nH]c1=O)N(C(=O)C1CCCCC1)CC2
InChIInChI=1S/C28H32N2O4/c1-17-8-7-11-20-14-22(27(31)29-25(17)20)26-21-16-24(34-3)23(33-2)15-19(21)12-13-30(26)28(32)18-9-5-4-6-10-18/h7-8,11,14-16,18,26H,4-6,9-10,12-13H2,1-3H3,(H,29,31)/t26-/m1/s1
InChIKeyNAWJFDWZUMYZIN-AREMUKBSSA-N
MW460.57 g/mol
LogP4.91
Rot. Bonds4

About 3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one

3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one (PubChem CID 51687019) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
PubChem CID51687019
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
SMILESCOc1cc2c(cc1OC)[C@H](c1cc3cccc(C)c3[nH]c1=O)N(C(=O)C1CCCCC1)CC2
InChIInChI=1S/C28H32N2O4/c1-17-8-7-11-20-14-22(27(31)29-25(17)20)26-21-16-24(34-3)23(33-2)15-19(21)12-13-30(26)28(32)18-9-5-4-6-10-18/h7-8,11,14-16,18,26H,4-6,9-10,12-13H2,1-3H3,(H,29,31)/t26-/m1/s1
InChIKeyNAWJFDWZUMYZIN-AREMUKBSSA-N
XLogP4.91
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-8-methyl-1H-quinolin-2-one
CID 43817017
3-[(1R)-6,7-dimethoxy-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
CID 51686941
3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687023
6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 43817533
3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one
CID 51686992
3-[(1R)-2-(furan-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one
CID 51686969
3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one
CID 43817104
(1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 51687031
3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 51686907
3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 43817042
3-(6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)-7-methoxy-1H-quinolin-2-one
CID 43817036
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-4-ylmethanone
CID 119268461

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one (CID 51687019) is 3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one is COc1cc2c(cc1OC)[C@H](c1cc3cccc(C)c3[nH]c1=O)N(C(=O)C1CCCCC1)CC2.
What is the InChIKey of 3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one?
The InChIKey is NAWJFDWZUMYZIN-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-17-8-7-11-20-14-22(27(31)29-25(17)20)26-21-16-24(34-3)23(33-2)15-19(21)12-13-30(26)28(32)18-9-5-4-6-10-18/h7-8,11,14-16,18,26H,4-6,9-10,12-13H2,1-3H3,(H,29,31)/t26-/m1/s1.
What are the key properties of 3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one?
3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one has a molecular weight of 460.57 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 51687019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).