methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C34H32N2O7 — CID 18399123

IUPACmethyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cccc(OC(C)c3ccccc3)c2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C34H32N2O7/c1-20(21-10-7-6-8-11-21)43-26-13-9-12-25-29(22-18-27(39-2)32(41-4)28(19-22)40-3)31(34(38)42-5)36(33(37)30(25)26)24-16-14-23(35)15-17-24/h6-20H,35H2,1-5H3
InChIKeyZYZBMPJZMWHOAP-UHFFFAOYSA-N
MW580.64 g/mol
LogP6.19
Rot. Bonds9

About methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399123) has the molecular formula C34H32N2O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID18399123
Molecular FormulaC34H32N2O7
Molecular Weight580.64 g/mol
Exact Mass580.22
IUPAC Namemethyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cccc(OC(C)c3ccccc3)c2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C34H32N2O7/c1-20(21-10-7-6-8-11-21)43-26-13-9-12-25-29(22-18-27(39-2)32(41-4)28(19-22)40-3)31(34(38)42-5)36(33(37)30(25)26)24-16-14-23(35)15-17-24/h6-20H,35H2,1-5H3
InChIKeyZYZBMPJZMWHOAP-UHFFFAOYSA-N
XLogP6.19
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 56.19
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'}

Analyze methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399339
methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
CID 18398930
methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate
CID 139864350
methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399359
methyl 2-(4-aminophenyl)-7-[(2,3-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399362
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399182
methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
CID 70074051
methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399324
methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 18398999
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399185
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride
CID 18399224
methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 18398966

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399123) is methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cccc(OC(C)c3ccccc3)c2c(=O)n1-c1ccc(N)cc1.
What is the InChIKey of methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is ZYZBMPJZMWHOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O7/c1-20(21-10-7-6-8-11-21)43-26-13-9-12-25-29(22-18-27(39-2)32(41-4)28(19-22)40-3)31(34(38)42-5)36(33(37)30(25)26)24-16-14-23(35)15-17-24/h6-20H,35H2,1-5H3.
What are the key properties of methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 580.64 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).