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

C32H31Cl2N3O7 — CID 22452607

IUPACmethyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C32H29N3O7.2ClH/c1-38-26-15-19(16-27(39-2)30(26)40-3)28-24-13-12-23(42-18-21-7-5-6-14-34-21)17-25(24)31(36)35(29(28)32(37)41-4)22-10-8-20(33)9-11-22;;/h5-17H,18,33H2,1-4H3;2*1H
InChIKeyGXCXFFVKHNZFCN-UHFFFAOYSA-N
MW640.52 g/mol
LogP5.87
Rot. Bonds9

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

methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride (PubChem CID 22452607) has the molecular formula C32H31Cl2N3O7 and a molecular weight of 640.52 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
PubChem CID22452607
Molecular FormulaC32H31Cl2N3O7
Molecular Weight640.52 g/mol
Exact Mass639.15
IUPAC Namemethyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C32H29N3O7.2ClH/c1-38-26-15-19(16-27(39-2)30(26)40-3)28-24-13-12-23(42-18-21-7-5-6-14-34-21)17-25(24)31(36)35(29(28)32(37)41-4)22-10-8-20(33)9-11-22;;/h5-17H,18,33H2,1-4H3;2*1H
InChIKeyGXCXFFVKHNZFCN-UHFFFAOYSA-N
XLogP5.87
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.52
LogP ≤ 55.87
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)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride (CID 22452607) is methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?
The InChIKey is GXCXFFVKHNZFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O7.2ClH/c1-38-26-15-19(16-27(39-2)30(26)40-3)28-24-13-12-23(42-18-21-7-5-6-14-34-21)17-25(24)31(36)35(29(28)32(37)41-4)22-10-8-20(33)9-11-22;;/h5-17H,18,33H2,1-4H3;2*1H.
What are the key properties of methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?
methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride has a molecular weight of 640.52 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride is sourced from PubChem (CID 22452607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).