methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride

C35H30Cl3N3O6 — CID 18398904

IUPACmethyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OCc3ccc4ccccc4n3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C35H28ClN3O6.2ClH/c1-42-29-16-21(17-30(43-2)32(29)36)31-26-15-14-25(45-19-23-11-8-20-6-4-5-7-28(20)38-23)18-27(26)34(40)39(33(31)35(41)44-3)24-12-9-22(37)10-13-24;;/h4-18H,19,37H2,1-3H3;2*1H
InChIKeyXBQNOAQFKQGBOD-UHFFFAOYSA-N
MW695.00 g/mol
LogP7.67
Rot. Bonds8

About methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride

methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride (PubChem CID 18398904) has the molecular formula C35H30Cl3N3O6 and a molecular weight of 695.00 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
PubChem CID18398904
Molecular FormulaC35H30Cl3N3O6
Molecular Weight695.00 g/mol
Exact Mass693.12
IUPAC Namemethyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OCc3ccc4ccccc4n3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C35H28ClN3O6.2ClH/c1-42-29-16-21(17-30(43-2)32(29)36)31-26-15-14-25(45-19-23-11-8-20-6-4-5-7-28(20)38-23)18-27(26)34(40)39(33(31)35(41)44-3)24-12-9-22(37)10-13-24;;/h4-18H,19,37H2,1-3H3;2*1H
InChIKeyXBQNOAQFKQGBOD-UHFFFAOYSA-N
XLogP7.67
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.00
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate
CID 18399044
methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
CID 18398826
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate
CID 18398965
methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate
CID 18398878
methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 10210905
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate
CID 18398929
methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 18399369
methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate
CID 18398863
methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399307
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399185
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride
CID 18398936
methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
CID 18398930

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride (CID 18398904) is methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride is COC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OCc3ccc4ccccc4n3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The InChIKey is XBQNOAQFKQGBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN3O6.2ClH/c1-42-29-16-21(17-30(43-2)32(29)36)31-26-15-14-25(45-19-23-11-8-20-6-4-5-7-28(20)38-23)18-27(26)34(40)39(33(31)35(41)44-3)24-12-9-22(37)10-13-24;;/h4-18H,19,37H2,1-3H3;2*1H.
What are the key properties of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride has a molecular weight of 695.00 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride is sourced from PubChem (CID 18398904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).