N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide

C29H33N7O5 — CID 168991168

IUPACN-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3cc(C)cc(C)c3)n(CCNC(=O)c3c(O)nnn3C)c(=O)n1CC2
InChIInChI=1S/C29H33N7O5/c1-6-41-24-14-19-7-9-35-22(21(19)15-23(24)40-5)16-25(31-20-12-17(2)11-18(3)13-20)36(29(35)39)10-8-30-27(37)26-28(38)32-33-34(26)4/h11-16,38H,6-10H2,1-5H3,(H,30,37)/b31-25+
InChIKeyVZACNARQBDGSHJ-QCKNELIISA-N
MW559.63 g/mol
LogP2.39
Rot. Bonds8

About N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide

N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide (PubChem CID 168991168) has the molecular formula C29H33N7O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide
PubChem CID168991168
Molecular FormulaC29H33N7O5
Molecular Weight559.63 g/mol
Exact Mass559.25
IUPAC NameN-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3cc(C)cc(C)c3)n(CCNC(=O)c3c(O)nnn3C)c(=O)n1CC2
InChIInChI=1S/C29H33N7O5/c1-6-41-24-14-19-7-9-35-22(21(19)15-23(24)40-5)16-25(31-20-12-17(2)11-18(3)13-20)36(29(35)39)10-8-30-27(37)26-28(38)32-33-34(26)4/h11-16,38H,6-10H2,1-5H3,(H,30,37)/b31-25+
InChIKeyVZACNARQBDGSHJ-QCKNELIISA-N
XLogP2.39
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide (CID 168991168) is N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide is CCOc1cc2c(cc1OC)-c1c/c(=N\c3cc(C)cc(C)c3)n(CCNC(=O)c3c(O)nnn3C)c(=O)n1CC2.
What is the InChIKey of N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide?
The InChIKey is VZACNARQBDGSHJ-QCKNELIISA-N. The full InChI is InChI=1S/C29H33N7O5/c1-6-41-24-14-19-7-9-35-22(21(19)15-23(24)40-5)16-25(31-20-12-17(2)11-18(3)13-20)36(29(35)39)10-8-30-27(37)26-28(38)32-33-34(26)4/h11-16,38H,6-10H2,1-5H3,(H,30,37)/b31-25+.
What are the key properties of N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide?
N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,5-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-5-hydroxy-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 168991168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).