7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one

C31H31NO8 — CID 5184780

IUPAC7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1cccc(OC)c1OC)CC2
InChIInChI=1S/C31H31NO8/c1-18-13-29(33)40-26-15-20(9-10-21(18)26)39-17-24-23-16-28(37-4)27(36-3)14-19(23)11-12-32(24)31(34)22-7-6-8-25(35-2)30(22)38-5/h6-10,13-16,24H,11-12,17H2,1-5H3
InChIKeyZSOGQLGQBFDXIZ-UHFFFAOYSA-N
MW545.59 g/mol
LogP4.95
Rot. Bonds8

About 7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one

7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (PubChem CID 5184780) has the molecular formula C31H31NO8 and a molecular weight of 545.59 g/mol. Its IUPAC name is 7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
PubChem CID5184780
Molecular FormulaC31H31NO8
Molecular Weight545.59 g/mol
Exact Mass545.20
IUPAC Name7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1cccc(OC)c1OC)CC2
InChIInChI=1S/C31H31NO8/c1-18-13-29(33)40-26-15-20(9-10-21(18)26)39-17-24-23-16-28(37-4)27(36-3)14-19(23)11-12-32(24)31(34)22-7-6-8-25(35-2)30(22)38-5/h6-10,13-16,24H,11-12,17H2,1-5H3
InChIKeyZSOGQLGQBFDXIZ-UHFFFAOYSA-N
XLogP4.95
TPSA96.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4220273
7-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 3413532
7-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 43948965
7-[[6,7-dimethoxy-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4624334
7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 5186808
7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one
CID 5070301
7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 43948964
7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158161
7-[[(1R)-6,7-dimethoxy-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158213
7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158182
(1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2158275
6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3404602

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (CID 5184780) is 7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1cccc(OC)c1OC)CC2.
What is the InChIKey of 7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is ZSOGQLGQBFDXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO8/c1-18-13-29(33)40-26-15-20(9-10-21(18)26)39-17-24-23-16-28(37-4)27(36-3)14-19(23)11-12-32(24)31(34)22-7-6-8-25(35-2)30(22)38-5/h6-10,13-16,24H,11-12,17H2,1-5H3.
What are the key properties of 7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 545.59 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 5184780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).