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

C30H29NO7 — CID 3462180

IUPAC7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C30H29NO7/c1-18-12-29(32)38-26-15-22(8-9-23(18)26)37-17-25-24-16-28(36-4)27(35-3)14-19(24)10-11-31(25)30(33)20-6-5-7-21(13-20)34-2/h5-9,12-16,25H,10-11,17H2,1-4H3
InChIKeyHAGPZXLMAOAYBL-UHFFFAOYSA-N
MW515.56 g/mol
LogP4.95
Rot. Bonds7

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

7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (PubChem CID 3462180) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is 7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
PubChem CID3462180
Molecular FormulaC30H29NO7
Molecular Weight515.56 g/mol
Exact Mass515.19
IUPAC Name7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C30H29NO7/c1-18-12-29(32)38-26-15-22(8-9-23(18)26)37-17-25-24-16-28(36-4)27(35-3)14-19(24)10-11-31(25)30(33)20-6-5-7-21(13-20)34-2/h5-9,12-16,25H,10-11,17H2,1-4H3
InChIKeyHAGPZXLMAOAYBL-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'}

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

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Related Compounds

(3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid
CID 9937291
Cyclohexanecarboxylic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075895
Octanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075896
Hexanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075902
2-Piperazinemethanol, 1,4-bis(3,4,5-trimethoxybenzoyl)-, acetate (ester)
CID 3075903
Butanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075911
2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid
CID 9892451
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9938653
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 3-phenoxy-benzyl ester
CID 21027758
Decanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075897
(3-chlorophenyl)(6,7-dimethoxy-1-((4-methoxyphenoxy)methyl)-3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 4231127
Methyl 4-((2-(cyclopropanecarbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy)benzoate
CID 3239725

Frequently Asked Questions

What is the IUPAC name of 7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (CID 3462180) is 7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is COc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc3c(C)cc(=O)oc3c2)c1.
What is the InChIKey of 7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is HAGPZXLMAOAYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO7/c1-18-12-29(32)38-26-15-22(8-9-23(18)26)37-17-25-24-16-28(36-4)27(35-3)14-19(24)10-11-31(25)30(33)20-6-5-7-21(13-20)34-2/h5-9,12-16,25H,10-11,17H2,1-4H3.
What are the key properties of 7-[[6,7-dimethoxy-2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
7-[[6,7-dimethoxy-2-(3-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-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 3462180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).