2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one

C44H42N2O8 — CID 167655288

IUPAC2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one
SMILESCOc1cc(N)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc1cc(OC)c2c(-c3cccc(-c4ccc(C)cc4)c3)cc(=O)oc2c1
InChIInChI=1S/C24H20O4.C20H22N2O4/c1-15-7-9-16(10-8-15)17-5-4-6-18(11-17)20-14-23(25)28-22-13-19(26-2)12-21(27-3)24(20)22;1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21/h4-14H,1-3H3;5-6,8-11H,7,21H2,1-4H3
InChIKeyRDYWMJGARUODOH-UHFFFAOYSA-N
MW726.83 g/mol
LogP8.89
Rot. Bonds10

About 2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one

2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one (PubChem CID 167655288) has the molecular formula C44H42N2O8 and a molecular weight of 726.83 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one
PubChem CID167655288
Molecular FormulaC44H42N2O8
Molecular Weight726.83 g/mol
Exact Mass726.29
IUPAC Name2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one
SMILESCOc1cc(N)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc1cc(OC)c2c(-c3cccc(-c4ccc(C)cc4)c3)cc(=O)oc2c1
InChIInChI=1S/C24H20O4.C20H22N2O4/c1-15-7-9-16(10-8-15)17-5-4-6-18(11-17)20-14-23(25)28-22-13-19(26-2)12-21(27-3)24(20)22;1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21/h4-14H,1-3H3;5-6,8-11H,7,21H2,1-4H3
InChIKeyRDYWMJGARUODOH-UHFFFAOYSA-N
XLogP8.89
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6,7-Dimethoxy-4-(3-methoxyphenoxy)quinoline
CID 22132666
N-(4-tert-butylphenyl)-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
CID 11329617
6-[(6,7-dimethoxy-4-quinolinyl)oxy]-1-Naphthalenecarboxamide
CID 11474276
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-phenylnaphthalene-1-carboxamide
CID 11487747
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-(4-fluorophenyl)naphthalene-1-carboxamide
CID 24822269
6-(6,7-Dimethoxyquinolin-4-yloxy)-N-p-tolylnaphthalene-1-carboxamide
CID 24822426
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-(3-fluorophenyl)naphthalene-1-carboxamide
CID 24824313
ST037656
CID 276146
4-(2,3-Dimethoxy-phenoxy)-6,7-dimethoxy-quinoline
CID 44331261
Phenyl N-{4-[(6,7-Dimethoxy-4-quinolyl)oxy]phenyl}carbamate
CID 11495362
[4-(6,7-Dimethoxy-quinolin-4-yloxy)-phenyl]-(4-methoxy-phenyl)-amine
CID 23022619
[4-(6,7-Dimethoxy-quinolin-4-yloxy)-phenyl]-(4-isopropyl-phenyl)-amine
CID 23022691

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one?
The IUPAC name of 2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one (CID 167655288) is 2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one.
What is the SMILES notation for 2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one?
The canonical SMILES for 2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one is COc1cc(N)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc1cc(OC)c2c(-c3cccc(-c4ccc(C)cc4)c3)cc(=O)oc2c1.
What is the InChIKey of 2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one?
The InChIKey is RDYWMJGARUODOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4.C20H22N2O4/c1-15-7-9-16(10-8-15)17-5-4-6-18(11-17)20-14-23(25)28-22-13-19(26-2)12-21(27-3)24(20)22;1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21/h4-14H,1-3H3;5-6,8-11H,7,21H2,1-4H3.
What are the key properties of 2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one?
2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one has a molecular weight of 726.83 g/mol, XLogP of 8.89, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyaniline;5,7-dimethoxy-4-[3-(4-methylphenyl)phenyl]chromen-2-one is sourced from PubChem (CID 167655288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).