5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide

C30H34N8O4 — CID 146299749

IUPAC5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)C3N=NNC3C#N)c(=O)n1CC2
InChIInChI=1S/C30H34N8O4/c1-6-42-25-13-20-7-9-37-23(21(20)14-24(25)41-5)15-26(33-27-18(3)11-17(2)12-19(27)4)38(30(37)40)10-8-32-29(39)28-22(16-31)34-36-35-28/h11-15,22,28H,6-10H2,1-5H3,(H,32,39)(H,34,35)/b33-26+
InChIKeyZQGIXOAMZQPEOH-MHTZHOPKSA-N
MW570.65 g/mol
LogP2.79
Rot. Bonds8

About 5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide

5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide (PubChem CID 146299749) has the molecular formula C30H34N8O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is 5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide
PubChem CID146299749
Molecular FormulaC30H34N8O4
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Name5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide
SMILESCCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)C3N=NNC3C#N)c(=O)n1CC2
InChIInChI=1S/C30H34N8O4/c1-6-42-25-13-20-7-9-37-23(21(20)14-24(25)41-5)15-26(33-27-18(3)11-17(2)12-19(27)4)38(30(37)40)10-8-32-29(39)28-22(16-31)34-36-35-28/h11-15,22,28H,6-10H2,1-5H3,(H,32,39)(H,34,35)/b33-26+
InChIKeyZQGIXOAMZQPEOH-MHTZHOPKSA-N
XLogP2.79
TPSA147.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide?
The IUPAC name of 5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide (CID 146299749) is 5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide?
The canonical SMILES for 5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide is CCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)C3N=NNC3C#N)c(=O)n1CC2.
What is the InChIKey of 5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide?
The InChIKey is ZQGIXOAMZQPEOH-MHTZHOPKSA-N. The full InChI is InChI=1S/C30H34N8O4/c1-6-42-25-13-20-7-9-37-23(21(20)14-24(25)41-5)15-26(33-27-18(3)11-17(2)12-19(27)4)38(30(37)40)10-8-32-29(39)28-22(16-31)34-36-35-28/h11-15,22,28H,6-10H2,1-5H3,(H,32,39)(H,34,35)/b33-26+.
What are the key properties of 5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide?
5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide has a molecular weight of 570.65 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4,5-dihydro-1H-triazole-4-carboxamide is sourced from PubChem (CID 146299749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).