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

C28H33N7O3 — CID 146299564

IUPAC9-ethoxy-10-methoxy-3-[2-(2H-triazol-4-ylamino)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(CCNc3cn[nH]n3)c(=O)n1CC2
InChIInChI=1S/C28H33N7O3/c1-6-38-24-13-20-7-9-34-22(21(20)14-23(24)37-5)15-26(31-27-18(3)11-17(2)12-19(27)4)35(28(34)36)10-8-29-25-16-30-33-32-25/h11-16H,6-10H2,1-5H3,(H2,29,30,32,33)/b31-26+
InChIKeyMSRNJZZDWBHJJL-GKPLWNPISA-N
MW515.62 g/mol
LogP3.67
Rot. Bonds8

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

9-ethoxy-10-methoxy-3-[2-(2H-triazol-4-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 146299564) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 9-ethoxy-10-methoxy-3-[2-(2H-triazol-4-ylamino)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-(2H-triazol-4-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID146299564
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name9-ethoxy-10-methoxy-3-[2-(2H-triazol-4-ylamino)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(CCNc3cn[nH]n3)c(=O)n1CC2
InChIInChI=1S/C28H33N7O3/c1-6-38-24-13-20-7-9-34-22(21(20)14-23(24)37-5)15-26(31-27-18(3)11-17(2)12-19(27)4)35(28(34)36)10-8-29-25-16-30-33-32-25/h11-16H,6-10H2,1-5H3,(H2,29,30,32,33)/b31-26+
InChIKeyMSRNJZZDWBHJJL-GKPLWNPISA-N
XLogP3.67
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-10-methoxy-3-[2-(2H-triazol-4-ylamino)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-(2H-triazol-4-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 146299564) is 9-ethoxy-10-methoxy-3-[2-(2H-triazol-4-ylamino)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-(2H-triazol-4-ylamino)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-(2H-triazol-4-ylamino)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(CCNc3cn[nH]n3)c(=O)n1CC2.
What is the InChIKey of 9-ethoxy-10-methoxy-3-[2-(2H-triazol-4-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is MSRNJZZDWBHJJL-GKPLWNPISA-N. The full InChI is InChI=1S/C28H33N7O3/c1-6-38-24-13-20-7-9-34-22(21(20)14-23(24)37-5)15-26(31-27-18(3)11-17(2)12-19(27)4)35(28(34)36)10-8-29-25-16-30-33-32-25/h11-16H,6-10H2,1-5H3,(H2,29,30,32,33)/b31-26+.
What are the key properties of 9-ethoxy-10-methoxy-3-[2-(2H-triazol-4-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-ethoxy-10-methoxy-3-[2-(2H-triazol-4-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 515.62 g/mol, XLogP of 3.67, 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-(2H-triazol-4-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 146299564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).