4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one

C22H21NO4 — CID 46933738

IUPAC4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)C(Cc1cc(=O)oc3ccc(C)cc13)=NCC2
InChIInChI=1S/C22H21NO4/c1-13-4-5-19-17(8-13)15(11-22(24)27-19)9-18-16-12-21(26-3)20(25-2)10-14(16)6-7-23-18/h4-5,8,10-12H,6-7,9H2,1-3H3
InChIKeyAKFIQEFAIKGGBM-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.71
Rot. Bonds4

About 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one

4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one (PubChem CID 46933738) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one
PubChem CID46933738
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)C(Cc1cc(=O)oc3ccc(C)cc13)=NCC2
InChIInChI=1S/C22H21NO4/c1-13-4-5-19-17(8-13)15(11-22(24)27-19)9-18-16-12-21(26-3)20(25-2)10-14(16)6-7-23-18/h4-5,8,10-12H,6-7,9H2,1-3H3
InChIKeyAKFIQEFAIKGGBM-UHFFFAOYSA-N
XLogP3.71
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite
CID 53297789
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
1-[(3,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 134120705
1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 91664959
6-methoxy-7-propan-2-yloxy-1-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline
CID 59626596
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethanamine;hydrochloride
CID 54611410
1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
CID 175675369
4-(chloromethyl)-6,7-dimethoxychromen-2-one
CID 12070149
4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one
CID 9346800
4-butyl-6-methylchromen-2-one
CID 6613364
1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine
CID 12018662
N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride
CID 70505599

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one?
The IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one (CID 46933738) is 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one.
What is the SMILES notation for 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one?
The canonical SMILES for 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one is COc1cc2c(cc1OC)C(Cc1cc(=O)oc3ccc(C)cc13)=NCC2.
What is the InChIKey of 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one?
The InChIKey is AKFIQEFAIKGGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-13-4-5-19-17(8-13)15(11-22(24)27-19)9-18-16-12-21(26-3)20(25-2)10-14(16)6-7-23-18/h4-5,8,10-12H,6-7,9H2,1-3H3.
What are the key properties of 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one?
4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one has a molecular weight of 363.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one is sourced from PubChem (CID 46933738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).