methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

C29H31ClN2O9 — CID 18398999

IUPACmethyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCCO)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C29H30N2O9.ClH/c1-35-21-14-19-20(15-22(21)40-11-10-32)28(33)31(18-8-6-17(30)7-9-18)26(29(34)39-5)25(19)16-12-23(36-2)27(38-4)24(13-16)37-3;/h6-9,12-15,32H,10-11,30H2,1-5H3;1H
InChIKeyYQTHJVCSOJFVCL-UHFFFAOYSA-N
MW587.03 g/mol
LogP3.85
Rot. Bonds10

About methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (PubChem CID 18398999) has the molecular formula C29H31ClN2O9 and a molecular weight of 587.03 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
PubChem CID18398999
Molecular FormulaC29H31ClN2O9
Molecular Weight587.03 g/mol
Exact Mass586.17
IUPAC Namemethyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCCO)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C29H30N2O9.ClH/c1-35-21-14-19-20(15-22(21)40-11-10-32)28(33)31(18-8-6-17(30)7-9-18)26(29(34)39-5)25(19)16-12-23(36-2)27(38-4)24(13-16)37-3;/h6-9,12-15,32H,10-11,30H2,1-5H3;1H
InChIKeyYQTHJVCSOJFVCL-UHFFFAOYSA-N
XLogP3.85
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.03
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (CID 18398999) is methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCCO)cc2c(=O)n1-c1ccc(N)cc1.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The InChIKey is YQTHJVCSOJFVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O9.ClH/c1-35-21-14-19-20(15-22(21)40-11-10-32)28(33)31(18-8-6-17(30)7-9-18)26(29(34)39-5)25(19)16-12-23(36-2)27(38-4)24(13-16)37-3;/h6-9,12-15,32H,10-11,30H2,1-5H3;1H.
What are the key properties of methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride has a molecular weight of 587.03 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 18398999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).