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

C30H33ClN2O8 — CID 18398913

IUPACmethyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCCOc1cc2c(-c3cc(OC)c(OC)c(OC)c3)c(C(=O)OC)n(-c3ccc(N)cc3)c(=O)c2cc1OCC.Cl
InChIInChI=1S/C30H32N2O8.ClH/c1-7-39-22-15-20-21(16-23(22)40-8-2)29(33)32(19-11-9-18(31)10-12-19)27(30(34)38-6)26(20)17-13-24(35-3)28(37-5)25(14-17)36-4;/h9-16H,7-8,31H2,1-6H3;1H
InChIKeyVUDGSZULTDURLV-UHFFFAOYSA-N
MW585.05 g/mol
LogP5.27
Rot. Bonds10

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

methyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (PubChem CID 18398913) has the molecular formula C30H33ClN2O8 and a molecular weight of 585.05 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
PubChem CID18398913
Molecular FormulaC30H33ClN2O8
Molecular Weight585.05 g/mol
Exact Mass584.19
IUPAC Namemethyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCCOc1cc2c(-c3cc(OC)c(OC)c(OC)c3)c(C(=O)OC)n(-c3ccc(N)cc3)c(=O)c2cc1OCC.Cl
InChIInChI=1S/C30H32N2O8.ClH/c1-7-39-22-15-20-21(16-23(22)40-8-2)29(33)32(19-11-9-18(31)10-12-19)27(30(34)38-6)26(20)17-13-24(35-3)28(37-5)25(14-17)36-4;/h9-16H,7-8,31H2,1-6H3;1H
InChIKeyVUDGSZULTDURLV-UHFFFAOYSA-N
XLogP5.27
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.05
LogP ≤ 55.27
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)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (CID 18398913) is methyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is CCOc1cc2c(-c3cc(OC)c(OC)c(OC)c3)c(C(=O)OC)n(-c3ccc(N)cc3)c(=O)c2cc1OCC.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The InChIKey is VUDGSZULTDURLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8.ClH/c1-7-39-22-15-20-21(16-23(22)40-8-2)29(33)32(19-11-9-18(31)10-12-19)27(30(34)38-6)26(20)17-13-24(35-3)28(37-5)25(14-17)36-4;/h9-16H,7-8,31H2,1-6H3;1H.
What are the key properties of methyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
methyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride has a molecular weight of 585.05 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-6,7-diethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 18398913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).