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

C30H29NO7 — CID 4220273

IUPAC7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccccc1OC)CC2
InChIInChI=1S/C30H29NO7/c1-18-13-29(32)38-26-15-20(9-10-21(18)26)37-17-24-23-16-28(36-4)27(35-3)14-19(23)11-12-31(24)30(33)22-7-5-6-8-25(22)34-2/h5-10,13-16,24H,11-12,17H2,1-4H3
InChIKeyYYHWHAMQUAWSCG-UHFFFAOYSA-N
MW515.56 g/mol
LogP4.95
Rot. Bonds7

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

7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (PubChem CID 4220273) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is 7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
PubChem CID4220273
Molecular FormulaC30H29NO7
Molecular Weight515.56 g/mol
Exact Mass515.19
IUPAC Name7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccccc1OC)CC2
InChIInChI=1S/C30H29NO7/c1-18-13-29(32)38-26-15-20(9-10-21(18)26)37-17-24-23-16-28(36-4)27(35-3)14-19(23)11-12-31(24)30(33)22-7-5-6-8-25(22)34-2/h5-10,13-16,24H,11-12,17H2,1-4H3
InChIKeyYYHWHAMQUAWSCG-UHFFFAOYSA-N
XLogP4.95
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 3413532
7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 5184780
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-[[(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-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 43948964
7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one
CID 5070301
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
6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3404602
(1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2158275

Frequently Asked Questions

What is the IUPAC name of 7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (CID 4220273) is 7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccccc1OC)CC2.
What is the InChIKey of 7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is YYHWHAMQUAWSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO7/c1-18-13-29(32)38-26-15-20(9-10-21(18)26)37-17-24-23-16-28(36-4)27(35-3)14-19(23)11-12-31(24)30(33)22-7-5-6-8-25(22)34-2/h5-10,13-16,24H,11-12,17H2,1-4H3.
What are the key properties of 7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 515.56 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 4220273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).