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

C33H31ClN2O7 — CID 18398927

IUPACmethyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccc3)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C33H30N2O7.ClH/c1-38-27-16-21(17-28(39-2)31(27)40-3)29-25-15-14-24(42-19-20-8-6-5-7-9-20)18-26(25)32(36)35(30(29)33(37)41-4)23-12-10-22(34)11-13-23;/h5-18H,19,34H2,1-4H3;1H
InChIKeyBPIMNXBSFCBLCI-UHFFFAOYSA-N
MW603.07 g/mol
LogP6.05
Rot. Bonds9

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

methyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (PubChem CID 18398927) has the molecular formula C33H31ClN2O7 and a molecular weight of 603.07 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
PubChem CID18398927
Molecular FormulaC33H31ClN2O7
Molecular Weight603.07 g/mol
Exact Mass602.18
IUPAC Namemethyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccc3)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C33H30N2O7.ClH/c1-38-27-16-21(17-28(39-2)31(27)40-3)29-25-15-14-24(42-19-20-8-6-5-7-9-20)18-26(25)32(36)35(30(29)33(37)41-4)23-12-10-22(34)11-13-23;/h5-18H,19,34H2,1-4H3;1H
InChIKeyBPIMNXBSFCBLCI-UHFFFAOYSA-N
XLogP6.05
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.07
LogP ≤ 56.05
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (CID 18398927) is methyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccc3)cc2c(=O)n1-c1ccc(N)cc1.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The InChIKey is BPIMNXBSFCBLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O7.ClH/c1-38-27-16-21(17-28(39-2)31(27)40-3)29-25-15-14-24(42-19-20-8-6-5-7-9-20)18-26(25)32(36)35(30(29)33(37)41-4)23-12-10-22(34)11-13-23;/h5-18H,19,34H2,1-4H3;1H.
What are the key properties of methyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
methyl 2-(4-aminophenyl)-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride has a molecular weight of 603.07 g/mol, XLogP of 6.05, 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-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 18398927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).