methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C41H42N2O12 — CID 18399284

About methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399284) has the molecular formula C41H42N2O12 and a molecular weight of 754.79 g/mol. Its IUPAC name is methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• PubChem CID: 18399284
• Molecular Formula: C41H42N2O12
• Molecular Weight: 754.79 g/mol
• Exact Mass: 754.27
• IUPAC Name: methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• SMILES: COC(=O)c1cccc(COc2cc3c(=O)n(-c4ccc(NC(=O)OC(C)(C)C)cc4)c(C(=O)OC)c(-c4cc(OC)c(OC)c(OC)c4)c3cc2OC)c1
• InChI: InChI=1S/C41H42N2O12/c1-41(2,3)55-40(47)42-26-13-15-27(16-14-26)43-35(39(46)53-9)34(25-18-32(49-5)36(51-7)33(19-25)50-6)28-20-30(48-4)31(21-29(28)37(43)44)54-22-23-11-10-12-24(17-23)38(45)52-8/h10-21H,22H2,1-9H3,(H,42,47)
• InChIKey: ZABWGFPBYWYXFP-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 159.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.79
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?

The IUPAC name of methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399284) is methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

What is the SMILES notation for methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?

The canonical SMILES for methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1cccc(COc2cc3c(=O)n(-c4ccc(NC(=O)OC(C)(C)C)cc4)c(C(=O)OC)c(-c4cc(OC)c(OC)c(OC)c4)c3cc2OC)c1.

What is the InChIKey of methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?

The InChIKey is ZABWGFPBYWYXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2O12/c1-41(2,3)55-40(47)42-26-13-15-27(16-14-26)43-35(39(46)53-9)34(25-18-32(49-5)36(51-7)33(19-25)50-6)28-20-30(48-4)31(21-29(28)37(43)44)54-22-23-11-10-12-24(17-23)38(45)52-8/h10-21H,22H2,1-9H3,(H,42,47).

What are the key properties of methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?

methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 754.79 g/mol, XLogP of 7.19, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).