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

C31H28BrCl2N3O6 — CID 45264496

IUPACmethyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(Br)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C31H26BrN3O6.2ClH/c1-38-25-14-18(15-26(39-2)28(25)32)27-23-12-11-22(41-17-20-6-4-5-13-34-20)16-24(23)30(36)35(29(27)31(37)40-3)21-9-7-19(33)8-10-21;;/h4-16H,17,33H2,1-3H3;2*1H
InChIKeyLBRGRCSDDKLJON-UHFFFAOYSA-N
MW689.39 g/mol
LogP6.62
Rot. Bonds8

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

methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride (PubChem CID 45264496) has the molecular formula C31H28BrCl2N3O6 and a molecular weight of 689.39 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
PubChem CID45264496
Molecular FormulaC31H28BrCl2N3O6
Molecular Weight689.39 g/mol
Exact Mass687.05
IUPAC Namemethyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(Br)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C31H26BrN3O6.2ClH/c1-38-25-14-18(15-26(39-2)28(25)32)27-23-12-11-22(41-17-20-6-4-5-13-34-20)16-24(23)30(36)35(29(27)31(37)40-3)21-9-7-19(33)8-10-21;;/h4-16H,17,33H2,1-3H3;2*1H
InChIKeyLBRGRCSDDKLJON-UHFFFAOYSA-N
XLogP6.62
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.39
LogP ≤ 56.62
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride (CID 45264496) is methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride is COC(=O)c1c(-c2cc(OC)c(Br)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The InChIKey is LBRGRCSDDKLJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN3O6.2ClH/c1-38-25-14-18(15-26(39-2)28(25)32)27-23-12-11-22(41-17-20-6-4-5-13-34-20)16-24(23)30(36)35(29(27)31(37)40-3)21-9-7-19(33)8-10-21;;/h4-16H,17,33H2,1-3H3;2*1H.
What are the key properties of methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride has a molecular weight of 689.39 g/mol, XLogP of 6.62, 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-bromo-3,5-dimethoxyphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride is sourced from PubChem (CID 45264496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).