4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one

C22H23NO5 — CID 8760387

IUPAC4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)oc2c1
InChIInChI=1S/C22H23NO5/c1-25-17-4-5-18-16(10-22(24)28-19(18)11-17)13-23-7-6-14-8-20(26-2)21(27-3)9-15(14)12-23/h4-5,8-11H,6-7,12-13H2,1-3H3
InChIKeyXRHRXBDQLFSPFT-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.38
Rot. Bonds5

About 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one

4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one (PubChem CID 8760387) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one
PubChem CID8760387
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)oc2c1
InChIInChI=1S/C22H23NO5/c1-25-17-4-5-18-16(10-22(24)28-19(18)11-17)13-23-7-6-14-8-20(26-2)21(27-3)9-15(14)12-23/h4-5,8-11H,6-7,12-13H2,1-3H3
InChIKeyXRHRXBDQLFSPFT-UHFFFAOYSA-N
XLogP3.38
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-2-one
CID 2657102
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
7-methoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 3570603
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-methoxychromen-2-one
CID 11940249
7-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-3,4-dimethylchromen-2-one
CID 155511549
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 111497009
[2-[(2,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
CID 73212908
7-methoxy-4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
CID 4263411
1-[(7-methoxy-2-oxochromen-4-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 7756897
6,7-dimethoxy-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3710877
7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8590683

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one (CID 8760387) is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one is COc1ccc2c(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)oc2c1.
What is the InChIKey of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one?
The InChIKey is XRHRXBDQLFSPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-25-17-4-5-18-16(10-22(24)28-19(18)11-17)13-23-7-6-14-8-20(26-2)21(27-3)9-15(14)12-23/h4-5,8-11H,6-7,12-13H2,1-3H3.
What are the key properties of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one?
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one has a molecular weight of 381.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 8760387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).