methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

C34H33ClN2O8 — CID 18399369

IUPACmethyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccc(CO)cc3)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C34H32N2O8.ClH/c1-40-28-15-22(16-29(41-2)32(28)42-3)30-26-14-13-25(44-19-21-7-5-20(18-37)6-8-21)17-27(26)33(38)36(31(30)34(39)43-4)24-11-9-23(35)10-12-24;/h5-17,37H,18-19,35H2,1-4H3;1H
InChIKeyCOVKIOMWSJLGSF-UHFFFAOYSA-N
MW633.10 g/mol
LogP5.55
Rot. Bonds10

About methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (PubChem CID 18399369) has the molecular formula C34H33ClN2O8 and a molecular weight of 633.10 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
PubChem CID18399369
Molecular FormulaC34H33ClN2O8
Molecular Weight633.10 g/mol
Exact Mass632.19
IUPAC Namemethyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccc(CO)cc3)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C34H32N2O8.ClH/c1-40-28-15-22(16-29(41-2)32(28)42-3)30-26-14-13-25(44-19-21-7-5-20(18-37)6-8-21)17-27(26)33(38)36(31(30)34(39)43-4)24-11-9-23(35)10-12-24;/h5-17,37H,18-19,35H2,1-4H3;1H
InChIKeyCOVKIOMWSJLGSF-UHFFFAOYSA-N
XLogP5.55
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.10
LogP ≤ 55.55
H-Bond Donors ≤ 52
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)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (CID 18399369) is methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccc(CO)cc3)cc2c(=O)n1-c1ccc(N)cc1.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The InChIKey is COVKIOMWSJLGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O8.ClH/c1-40-28-15-22(16-29(41-2)32(28)42-3)30-26-14-13-25(44-19-21-7-5-20(18-37)6-8-21)17-27(26)33(38)36(31(30)34(39)43-4)24-11-9-23(35)10-12-24;/h5-17,37H,18-19,35H2,1-4H3;1H.
What are the key properties of methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride has a molecular weight of 633.10 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 18399369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).