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

C30H27Cl3N4O6 — CID 18398826

IUPACmethyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OCc3cnccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C30H25ClN4O6.2ClH/c1-38-24-12-17(13-25(39-2)27(24)31)26-22-9-8-21(41-16-19-15-33-10-11-34-19)14-23(22)29(36)35(28(26)30(37)40-3)20-6-4-18(32)5-7-20;;/h4-15H,16,32H2,1-3H3;2*1H
InChIKeyJJJGMWLIRZWLEC-UHFFFAOYSA-N
MW645.93 g/mol
LogP5.91
Rot. Bonds8

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

methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride (PubChem CID 18398826) has the molecular formula C30H27Cl3N4O6 and a molecular weight of 645.93 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
PubChem CID18398826
Molecular FormulaC30H27Cl3N4O6
Molecular Weight645.93 g/mol
Exact Mass644.10
IUPAC Namemethyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OCc3cnccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C30H25ClN4O6.2ClH/c1-38-24-12-17(13-25(39-2)27(24)31)26-22-9-8-21(41-16-19-15-33-10-11-34-19)14-23(22)29(36)35(28(26)30(37)40-3)20-6-4-18(32)5-7-20;;/h4-15H,16,32H2,1-3H3;2*1H
InChIKeyJJJGMWLIRZWLEC-UHFFFAOYSA-N
XLogP5.91
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.93
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride (CID 18398826) is methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-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-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride is COC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OCc3cnccn3)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-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The InChIKey is JJJGMWLIRZWLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O6.2ClH/c1-38-24-12-17(13-25(39-2)27(24)31)26-22-9-8-21(41-16-19-15-33-10-11-34-19)14-23(22)29(36)35(28(26)30(37)40-3)20-6-4-18(32)5-7-20;;/h4-15H,16,32H2,1-3H3;2*1H.
What are the key properties of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride has a molecular weight of 645.93 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride is sourced from PubChem (CID 18398826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).