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

C24H26N2O4 — CID 51686907

IUPAC3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
SMILESCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C24H26N2O4/c1-5-22(27)26-9-8-15-12-20(29-3)21(30-4)13-17(15)23(26)18-11-16-7-6-14(2)10-19(16)25-24(18)28/h6-7,10-13,23H,5,8-9H2,1-4H3,(H,25,28)/t23-/m0/s1
InChIKeyDOUJCCPOHRGZNP-QHCPKHFHSA-N
MW406.48 g/mol
LogP3.74
Rot. Bonds4

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

3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one (PubChem CID 51686907) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
PubChem CID51686907
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
SMILESCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C24H26N2O4/c1-5-22(27)26-9-8-15-12-20(29-3)21(30-4)13-17(15)23(26)18-11-16-7-6-14(2)10-19(16)25-24(18)28/h6-7,10-13,23H,5,8-9H2,1-4H3,(H,25,28)/t23-/m0/s1
InChIKeyDOUJCCPOHRGZNP-QHCPKHFHSA-N
XLogP3.74
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)-7-methoxy-1H-quinolin-2-one
CID 43817036
3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 43817042
3-[2-(furan-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 24761913
3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687023
3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687504
3-[(1R)-6,7-dimethoxy-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
CID 51686941
3-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-ethoxy-1H-quinolin-2-one
CID 51686902
3-[(1S)-2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-ethyl-1H-quinolin-2-one
CID 51686998
(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
(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-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-8-methyl-1H-quinolin-2-one
CID 43817017
(1R)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 51687543

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one (CID 51686907) is 3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one is CCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2ccc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one?
The InChIKey is DOUJCCPOHRGZNP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-22(27)26-9-8-15-12-20(29-3)21(30-4)13-17(15)23(26)18-11-16-7-6-14(2)10-19(16)25-24(18)28/h6-7,10-13,23H,5,8-9H2,1-4H3,(H,25,28)/t23-/m0/s1.
What are the key properties of 3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one?
3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one has a molecular weight of 406.48 g/mol, XLogP of 3.74, 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-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 51686907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).