methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride

C34H35Cl2N3O8 — CID 70074051

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

methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride (PubChem CID 70074051) has the molecular formula C34H35Cl2N3O8 and a molecular weight of 684.57 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
• PubChem CID: 70074051
• Molecular Formula: C34H35Cl2N3O8
• Molecular Weight: 684.57 g/mol
• Exact Mass: 683.18
• IUPAC Name: methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
• SMILES: COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCc3cccc(N)c3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
• InChI: InChI=1S/C34H33N3O8.2ClH/c1-40-26-16-24-25(17-27(26)45-18-19-7-6-8-22(36)13-19)33(38)37(23-11-9-21(35)10-12-23)31(34(39)44-5)30(24)20-14-28(41-2)32(43-4)29(15-20)42-3;;/h6-17H,18,35-36H2,1-5H3;2*1H
• InChIKey: PYWSVUOEYUCROC-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 146.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.57
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?

The IUPAC name of methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride (CID 70074051) is methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride.

What is the SMILES notation for methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?

The canonical SMILES for methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCc3cccc(N)c3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl.

What is the InChIKey of methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?

The InChIKey is PYWSVUOEYUCROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O8.2ClH/c1-40-26-16-24-25(17-27(26)45-18-19-7-6-8-22(36)13-19)33(38)37(23-11-9-21(35)10-12-23)31(34(39)44-5)30(24)20-14-28(41-2)32(43-4)29(15-20)42-3;;/h6-17H,18,35-36H2,1-5H3;2*1H.

What are the key properties of methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?

methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride has a molecular weight of 684.57 g/mol, XLogP of 6.07, 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-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride is sourced from PubChem (CID 70074051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).