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

C30H29NO6 — CID 2158161

IUPAC7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)[C@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C30H29NO6/c1-19-13-30(33)37-26-16-22(9-10-23(19)26)36-18-25-24-17-28(35-3)27(34-2)15-21(24)11-12-31(25)29(32)14-20-7-5-4-6-8-20/h4-10,13,15-17,25H,11-12,14,18H2,1-3H3/t25-/m0/s1
InChIKeyOUUBTOGJHCGIOL-VWLOTQADSA-N
MW499.56 g/mol
LogP4.87
Rot. Bonds7

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

7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (PubChem CID 2158161) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is 7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
PubChem CID2158161
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)[C@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C30H29NO6/c1-19-13-30(33)37-26-16-22(9-10-23(19)26)36-18-25-24-17-28(35-3)27(34-2)15-21(24)11-12-31(25)29(32)14-20-7-5-4-6-8-20/h4-10,13,15-17,25H,11-12,14,18H2,1-3H3/t25-/m0/s1
InChIKeyOUUBTOGJHCGIOL-VWLOTQADSA-N
XLogP4.87
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.87
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

7-[[(1R)-6,7-dimethoxy-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158213
7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 43948964
7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158182
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-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one
CID 5070301
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
7-[[6,7-dimethoxy-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4624334
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816
7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 5186808
7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 5184780
6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3404602

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (CID 2158161) is 7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is COc1cc2c(cc1OC)[C@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)Cc1ccccc1)CC2.
What is the InChIKey of 7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is OUUBTOGJHCGIOL-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29NO6/c1-19-13-30(33)37-26-16-22(9-10-23(19)26)36-18-25-24-17-28(35-3)27(34-2)15-21(24)11-12-31(25)29(32)14-20-7-5-4-6-8-20/h4-10,13,15-17,25H,11-12,14,18H2,1-3H3/t25-/m0/s1.
What are the key properties of 7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 499.56 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 2158161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).