4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one

C30H29NO6 — CID 43949022

IUPAC4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1cc(=O)oc3ccccc13)N(C(=O)c1cc(C)cc(C)c1)CC2
InChIInChI=1S/C30H29NO6/c1-18-11-19(2)13-21(12-18)30(33)31-10-9-20-14-27(34-3)28(35-4)15-23(20)24(31)17-36-26-16-29(32)37-25-8-6-5-7-22(25)26/h5-8,11-16,24H,9-10,17H2,1-4H3
InChIKeyWOOBMXFUIDQQIG-UHFFFAOYSA-N
MW499.56 g/mol
LogP5.25
Rot. Bonds6

About 4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one

4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one (PubChem CID 43949022) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
PubChem CID43949022
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1cc(=O)oc3ccccc13)N(C(=O)c1cc(C)cc(C)c1)CC2
InChIInChI=1S/C30H29NO6/c1-18-11-19(2)13-21(12-18)30(33)31-10-9-20-14-27(34-3)28(35-4)15-23(20)24(31)17-36-26-16-29(32)37-25-8-6-5-7-22(25)26/h5-8,11-16,24H,9-10,17H2,1-4H3
InChIKeyWOOBMXFUIDQQIG-UHFFFAOYSA-N
XLogP5.25
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one with MolForge

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Related Compounds

4-[[2-(3,4-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
CID 43949038
4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
CID 43949053
4-[[6,7-dimethoxy-2-(2-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
CID 43949064
4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
CID 43949028
4-[[2-(5-chloro-2-nitrobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
CID 43949011
[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 4302060
7-[[6,7-dimethoxy-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4624334
3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one
CID 5057304
7-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 3413532
7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4220273
7-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 43948965
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 3647250

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?
The IUPAC name of 4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one (CID 43949022) is 4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one is COc1cc2c(cc1OC)C(COc1cc(=O)oc3ccccc13)N(C(=O)c1cc(C)cc(C)c1)CC2.
What is the InChIKey of 4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?
The InChIKey is WOOBMXFUIDQQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-18-11-19(2)13-21(12-18)30(33)31-10-9-20-14-27(34-3)28(35-4)15-23(20)24(31)17-36-26-16-29(32)37-25-8-6-5-7-22(25)26/h5-8,11-16,24H,9-10,17H2,1-4H3.
What are the key properties of 4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one?
4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one has a molecular weight of 499.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one is sourced from PubChem (CID 43949022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).