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

C34H31NO6 — CID 43948964

IUPAC7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)Cc1cccc3ccccc13)CC2
InChIInChI=1S/C34H31NO6/c1-21-15-34(37)41-30-18-25(11-12-26(21)30)40-20-29-28-19-32(39-3)31(38-2)16-24(28)13-14-35(29)33(36)17-23-9-6-8-22-7-4-5-10-27(22)23/h4-12,15-16,18-19,29H,13-14,17,20H2,1-3H3
InChIKeyJTJXVJHFNMZWPR-UHFFFAOYSA-N
MW549.62 g/mol
LogP6.02
Rot. Bonds7

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

7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (PubChem CID 43948964) has the molecular formula C34H31NO6 and a molecular weight of 549.62 g/mol. Its IUPAC name is 7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
PubChem CID43948964
Molecular FormulaC34H31NO6
Molecular Weight549.62 g/mol
Exact Mass549.22
IUPAC Name7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)Cc1cccc3ccccc13)CC2
InChIInChI=1S/C34H31NO6/c1-21-15-34(37)41-30-18-25(11-12-26(21)30)40-20-29-28-19-32(39-3)31(38-2)16-24(28)13-14-35(29)33(36)17-23-9-6-8-22-7-4-5-10-27(22)23/h4-12,15-16,18-19,29H,13-14,17,20H2,1-3H3
InChIKeyJTJXVJHFNMZWPR-UHFFFAOYSA-N
XLogP6.02
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 56.02
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-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158161
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-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-[[(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-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 5184780
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
7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 5186808
6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3404602
(1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2158275

Frequently Asked Questions

What is the IUPAC name of 7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (CID 43948964) is 7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)Cc1cccc3ccccc13)CC2.
What is the InChIKey of 7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is JTJXVJHFNMZWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO6/c1-21-15-34(37)41-30-18-25(11-12-26(21)30)40-20-29-28-19-32(39-3)31(38-2)16-24(28)13-14-35(29)33(36)17-23-9-6-8-22-7-4-5-10-27(22)23/h4-12,15-16,18-19,29H,13-14,17,20H2,1-3H3.
What are the key properties of 7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 549.62 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 43948964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).