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

C32H31Cl2N3O6 — CID 45264540

IUPACmethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C32H29N3O6.2ClH/c1-19-27(38-2)15-20(16-28(19)39-3)29-25-13-12-24(41-18-22-7-5-6-14-34-22)17-26(25)31(36)35(30(29)32(37)40-4)23-10-8-21(33)9-11-23;;/h5-17H,18,33H2,1-4H3;2*1H
InChIKeyFDKJBFWXVIRUNA-UHFFFAOYSA-N
MW624.52 g/mol
LogP6.17
Rot. Bonds8

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

methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride (PubChem CID 45264540) has the molecular formula C32H31Cl2N3O6 and a molecular weight of 624.52 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
PubChem CID45264540
Molecular FormulaC32H31Cl2N3O6
Molecular Weight624.52 g/mol
Exact Mass623.16
IUPAC Namemethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C32H29N3O6.2ClH/c1-19-27(38-2)15-20(16-28(19)39-3)29-25-13-12-24(41-18-22-7-5-6-14-34-22)17-26(25)31(36)35(30(29)32(37)40-4)23-10-8-21(33)9-11-23;;/h5-17H,18,33H2,1-4H3;2*1H
InChIKeyFDKJBFWXVIRUNA-UHFFFAOYSA-N
XLogP6.17
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.52
LogP ≤ 56.17
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-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride (CID 45264540) is methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride is COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
The InChIKey is FDKJBFWXVIRUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6.2ClH/c1-19-27(38-2)15-20(16-28(19)39-3)29-25-13-12-24(41-18-22-7-5-6-14-34-22)17-26(25)31(36)35(30(29)32(37)40-4)23-10-8-21(33)9-11-23;;/h5-17H,18,33H2,1-4H3;2*1H.
What are the key properties of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride?
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride has a molecular weight of 624.52 g/mol, XLogP of 6.17, 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-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride is sourced from PubChem (CID 45264540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).