9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C29H35N7O3 — CID 146299712

IUPAC9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNc3n[nH]c(C)n3)c(=O)n1CC2
InChIInChI=1S/C29H35N7O3/c1-7-39-25-14-21-8-10-35-23(22(21)15-24(25)38-6)16-26(32-27-18(3)12-17(2)13-19(27)4)36(29(35)37)11-9-30-28-31-20(5)33-34-28/h12-16H,7-11H2,1-6H3,(H2,30,31,33,34)/b32-26+
InChIKeyAEHTURWHTSARKW-HMZBKAONSA-N
MW529.65 g/mol
LogP3.98
Rot. Bonds8

About 9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 146299712) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID146299712
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNc3n[nH]c(C)n3)c(=O)n1CC2
InChIInChI=1S/C29H35N7O3/c1-7-39-25-14-21-8-10-35-23(22(21)15-24(25)38-6)16-26(32-27-18(3)12-17(2)13-19(27)4)36(29(35)37)11-9-30-28-31-20(5)33-34-28/h12-16H,7-11H2,1-6H3,(H2,30,31,33,34)/b32-26+
InChIKeyAEHTURWHTSARKW-HMZBKAONSA-N
XLogP3.98
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 146299712) is 9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNc3n[nH]c(C)n3)c(=O)n1CC2.
What is the InChIKey of 9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is AEHTURWHTSARKW-HMZBKAONSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-7-39-25-14-21-8-10-35-23(22(21)15-24(25)38-6)16-26(32-27-18(3)12-17(2)13-19(27)4)36(29(35)37)11-9-30-28-31-20(5)33-34-28/h12-16H,7-11H2,1-6H3,(H2,30,31,33,34)/b32-26+.
What are the key properties of 9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 529.65 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 146299712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).