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

C29H29N3O9 — CID 18399324

IUPACmethyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCC(N)=O)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C29H29N3O9/c1-36-20-12-18-19(13-21(20)41-14-24(31)33)28(34)32(17-8-6-16(30)7-9-17)26(29(35)40-5)25(18)15-10-22(37-2)27(39-4)23(11-15)38-3/h6-13H,14,30H2,1-5H3,(H2,31,33)
InChIKeyIGDSGWCOLIAARM-UHFFFAOYSA-N
MW563.56 g/mol
LogP2.92
Rot. Bonds10

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

methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399324) has the molecular formula C29H29N3O9 and a molecular weight of 563.56 g/mol. Its IUPAC name is methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID18399324
Molecular FormulaC29H29N3O9
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Namemethyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCC(N)=O)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C29H29N3O9/c1-36-20-12-18-19(13-21(20)41-14-24(31)33)28(34)32(17-8-6-16(30)7-9-17)26(29(35)40-5)25(18)15-10-22(37-2)27(39-4)23(11-15)38-3/h6-13H,14,30H2,1-5H3,(H2,31,33)
InChIKeyIGDSGWCOLIAARM-UHFFFAOYSA-N
XLogP2.92
TPSA163.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
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 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399324) is methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCC(N)=O)cc2c(=O)n1-c1ccc(N)cc1.
What is the InChIKey of methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is IGDSGWCOLIAARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O9/c1-36-20-12-18-19(13-21(20)41-14-24(31)33)28(34)32(17-8-6-16(30)7-9-17)26(29(35)40-5)25(18)15-10-22(37-2)27(39-4)23(11-15)38-3/h6-13H,14,30H2,1-5H3,(H2,31,33).
What are the key properties of methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 563.56 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).