3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one

C26H30N2O4 — CID 51686992

IUPAC3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1cc3c(C)ccc(C)c3[nH]c1=O)N(C(=O)C(C)C)CC2
InChIInChI=1S/C26H30N2O4/c1-14(2)26(30)28-10-9-17-11-21(31-5)22(32-6)13-19(17)24(28)20-12-18-15(3)7-8-16(4)23(18)27-25(20)29/h7-8,11-14,24H,9-10H2,1-6H3,(H,27,29)/t24-/m0/s1
InChIKeyURHYRDAEIIMPDA-DEOSSOPVSA-N
MW434.54 g/mol
LogP4.29
Rot. Bonds4

About 3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one

3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 51686992) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID51686992
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1cc3c(C)ccc(C)c3[nH]c1=O)N(C(=O)C(C)C)CC2
InChIInChI=1S/C26H30N2O4/c1-14(2)26(30)28-10-9-17-11-21(31-5)22(32-6)13-19(17)24(28)20-12-18-15(3)7-8-16(4)23(18)27-25(20)29/h7-8,11-14,24H,9-10H2,1-6H3,(H,27,29)/t24-/m0/s1
InChIKeyURHYRDAEIIMPDA-DEOSSOPVSA-N
XLogP4.29
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 43817042
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-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
CID 51687019
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
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-[(1R)-2-(furan-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one
CID 51686969
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 92761758
3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 51686907
3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687023
(1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 51687063

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one (CID 51686992) is 3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one is COc1cc2c(cc1OC)[C@@H](c1cc3c(C)ccc(C)c3[nH]c1=O)N(C(=O)C(C)C)CC2.
What is the InChIKey of 3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is URHYRDAEIIMPDA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-14(2)26(30)28-10-9-17-11-21(31-5)22(32-6)13-19(17)24(28)20-12-18-15(3)7-8-16(4)23(18)27-25(20)29/h7-8,11-14,24H,9-10H2,1-6H3,(H,27,29)/t24-/m0/s1.
What are the key properties of 3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one?
3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 434.54 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 51686992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).