3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one

C30H29NO6 — CID 5057304

IUPAC3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1cc3ccccc3oc1=O)CC2
InChIInChI=1S/C30H29NO6/c1-18-11-19(2)13-22(12-18)36-17-25-23-16-28(35-4)27(34-3)15-20(23)9-10-31(25)29(32)24-14-21-7-5-6-8-26(21)37-30(24)33/h5-8,11-16,25H,9-10,17H2,1-4H3
InChIKeyUQLRTFGUCNTYDH-UHFFFAOYSA-N
MW499.56 g/mol
LogP5.25
Rot. Bonds6

About 3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one

3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one (PubChem CID 5057304) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is 3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one
PubChem CID5057304
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1cc3ccccc3oc1=O)CC2
InChIInChI=1S/C30H29NO6/c1-18-11-19(2)13-22(12-18)36-17-25-23-16-28(35-4)27(34-3)15-20(23)9-10-31(25)29(32)24-14-21-7-5-6-8-26(21)37-30(24)33/h5-8,11-16,25H,9-10,17H2,1-4H3
InChIKeyUQLRTFGUCNTYDH-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 3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one with MolForge

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Related Compounds

3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one
CID 43948924
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one
CID 24685630
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 5155772
(5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4167324
4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
CID 43949022
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 3647250
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
cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4244844
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5085394
1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 4623559

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one?
The IUPAC name of 3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one (CID 5057304) is 3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one?
The canonical SMILES for 3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one is COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1cc3ccccc3oc1=O)CC2.
What is the InChIKey of 3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one?
The InChIKey is UQLRTFGUCNTYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-18-11-19(2)13-22(12-18)36-17-25-23-16-28(35-4)27(34-3)15-20(23)9-10-31(25)29(32)24-14-21-7-5-6-8-26(21)37-30(24)33/h5-8,11-16,25H,9-10,17H2,1-4H3.
What are the key properties of 3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one?
3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]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 3-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one is sourced from PubChem (CID 5057304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).