7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride

C30H36ClN3O3 — CID 70618612

IUPAC7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride
SMILESCOc1ccc2cc(-c3ccc(OCCCNCCCNc4cccc(C)c4)cc3)n(C)c(=O)c2c1.Cl
InChIInChI=1S/C30H35N3O3.ClH/c1-22-7-4-8-25(19-22)32-17-5-15-31-16-6-18-36-26-12-9-23(10-13-26)29-20-24-11-14-27(35-3)21-28(24)30(34)33(29)2;/h4,7-14,19-21,31-32H,5-6,15-18H2,1-3H3;1H
InChIKeyXTNQMYKYANLJQJ-UHFFFAOYSA-N
MW522.09 g/mol
LogP5.81
Rot. Bonds12

About 7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride

7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride (PubChem CID 70618612) has the molecular formula C30H36ClN3O3 and a molecular weight of 522.09 g/mol. Its IUPAC name is 7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride
PubChem CID70618612
Molecular FormulaC30H36ClN3O3
Molecular Weight522.09 g/mol
Exact Mass521.24
IUPAC Name7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride
SMILESCOc1ccc2cc(-c3ccc(OCCCNCCCNc4cccc(C)c4)cc3)n(C)c(=O)c2c1.Cl
InChIInChI=1S/C30H35N3O3.ClH/c1-22-7-4-8-25(19-22)32-17-5-15-31-16-6-18-36-26-12-9-23(10-13-26)29-20-24-11-14-27(35-3)21-28(24)30(34)33(29)2;/h4,7-14,19-21,31-32H,5-6,15-18H2,1-3H3;1H
InChIKeyXTNQMYKYANLJQJ-UHFFFAOYSA-N
XLogP5.81
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one
CID 70618613
7-methoxy-2-methyl-3-phenylisoquinolin-1-one
CID 12931131
formamide;3-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 144783373
3-(4-methoxyphenyl)-2-methylisoquinolin-1-one
CID 1233900
N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
CID 56650104
3-fluoro-N-[3-(4-methoxyphenoxy)propyl]aniline
CID 82096015
3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one
CID 169439438
3-[2-(4-methoxyphenoxy)ethylamino]-N-(3-methylphenyl)propanamide
CID 109031103
N-[2-(4-methoxyphenyl)sulfanylethyl]-3-methylaniline
CID 55092023
2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one
CID 3068717
N-[2-(4-methoxyphenyl)ethyl]-3-methylaniline
CID 54763230
2-[3-(3-methylanilino)propylamino]ethanol
CID 142203244

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride?
The IUPAC name of 7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride (CID 70618612) is 7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride?
The canonical SMILES for 7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride is COc1ccc2cc(-c3ccc(OCCCNCCCNc4cccc(C)c4)cc3)n(C)c(=O)c2c1.Cl.
What is the InChIKey of 7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride?
The InChIKey is XTNQMYKYANLJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3.ClH/c1-22-7-4-8-25(19-22)32-17-5-15-31-16-6-18-36-26-12-9-23(10-13-26)29-20-24-11-14-27(35-3)21-28(24)30(34)33(29)2;/h4,7-14,19-21,31-32H,5-6,15-18H2,1-3H3;1H.
What are the key properties of 7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride?
7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride has a molecular weight of 522.09 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 70618612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).