methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C33H31N3O8 — CID 18398844

IUPACmethyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OCc3ccncc3)c(OC)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C33H31N3O8/c1-39-25-17-24-23(16-26(25)44-18-19-10-12-35-13-11-19)29(20-14-27(40-2)31(42-4)28(15-20)41-3)30(33(38)43-5)36(32(24)37)22-8-6-21(34)7-9-22/h6-17H,18,34H2,1-5H3
InChIKeyVCRBATNLYFAJPN-UHFFFAOYSA-N
MW597.62 g/mol
LogP5.03
Rot. Bonds10

About methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18398844) has the molecular formula C33H31N3O8 and a molecular weight of 597.62 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID18398844
Molecular FormulaC33H31N3O8
Molecular Weight597.62 g/mol
Exact Mass597.21
IUPAC Namemethyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OCc3ccncc3)c(OC)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C33H31N3O8/c1-39-25-17-24-23(16-26(25)44-18-19-10-12-35-13-11-19)29(20-14-27(40-2)31(42-4)28(15-20)41-3)30(33(38)43-5)36(32(24)37)22-8-6-21(34)7-9-22/h6-17H,18,34H2,1-5H3
InChIKeyVCRBATNLYFAJPN-UHFFFAOYSA-N
XLogP5.03
TPSA133.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18398844) is methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OCc3ccncc3)c(OC)cc2c(=O)n1-c1ccc(N)cc1.
What is the InChIKey of methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is VCRBATNLYFAJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O8/c1-39-25-17-24-23(16-26(25)44-18-19-10-12-35-13-11-19)29(20-14-27(40-2)31(42-4)28(15-20)41-3)30(33(38)43-5)36(32(24)37)22-8-6-21(34)7-9-22/h6-17H,18,34H2,1-5H3.
What are the key properties of methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 597.62 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18398844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).