3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one

C22H25NO6 — CID 169414938

IUPAC3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1c(C)cc(C3CCCO3)oc1=O)CC2
InChIInChI=1S/C22H25NO6/c1-13-9-19(16-5-4-8-28-16)29-22(25)20(13)21(24)23-7-6-14-10-17(26-2)18(27-3)11-15(14)12-23/h9-11,16H,4-8,12H2,1-3H3
InChIKeyVUZPVTKYUMEWJL-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.02
Rot. Bonds4

About 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one (PubChem CID 169414938) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one.

Molecular Properties

Compound Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one
PubChem CID169414938
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1c(C)cc(C3CCCO3)oc1=O)CC2
InChIInChI=1S/C22H25NO6/c1-13-9-19(16-5-4-8-28-16)29-22(25)20(13)21(24)23-7-6-14-10-17(26-2)18(27-3)11-15(14)12-23/h9-11,16H,4-8,12H2,1-3H3
InChIKeyVUZPVTKYUMEWJL-UHFFFAOYSA-N
XLogP3.02
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one with MolForge

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,4,6-trimethylphenyl)methanone
CID 84544905
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 3471344
3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one
CID 169417171
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 110855212
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 109133510
6-cyclobutyl-3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-4-methylpyran-2-one
CID 170506178
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
N-(4-methoxy-2-methylphenyl)-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide
CID 170504391
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 27515137
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide
CID 170507768

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one?
The IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one (CID 169414938) is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one.
What is the SMILES notation for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one?
The canonical SMILES for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one is COc1cc2c(cc1OC)CN(C(=O)c1c(C)cc(C3CCCO3)oc1=O)CC2.
What is the InChIKey of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one?
The InChIKey is VUZPVTKYUMEWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-13-9-19(16-5-4-8-28-16)29-22(25)20(13)21(24)23-7-6-14-10-17(26-2)18(27-3)11-15(14)12-23/h9-11,16H,4-8,12H2,1-3H3.
What are the key properties of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one?
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one has a molecular weight of 399.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(oxolan-2-yl)pyran-2-one is sourced from PubChem (CID 169414938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).