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

C33H41N7O4 — CID 146299692

IUPAC9-ethoxy-10-methoxy-3-[2-[[1-(oxan-2-yl)-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(CCNc3ncn(C4CCCCO4)n3)c(=O)n1CC2
InChIInChI=1S/C33H41N7O4/c1-6-43-28-17-24-10-12-38-26(25(24)18-27(28)42-5)19-29(36-31-22(3)15-21(2)16-23(31)4)39(33(38)41)13-11-34-32-35-20-40(37-32)30-9-7-8-14-44-30/h15-20,30H,6-14H2,1-5H3,(H,34,37)/b36-29+
InChIKeySNOARZIZYBHVKD-ZONNCAFXSA-N
MW599.74 g/mol
LogP4.84
Rot. Bonds9

About 9-ethoxy-10-methoxy-3-[2-[[1-(oxan-2-yl)-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-[[1-(oxan-2-yl)-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 146299692) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is 9-ethoxy-10-methoxy-3-[2-[[1-(oxan-2-yl)-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-[[1-(oxan-2-yl)-1,2,4-triazol-3-yl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID146299692
Molecular FormulaC33H41N7O4
Molecular Weight599.74 g/mol
Exact Mass599.32
IUPAC Name9-ethoxy-10-methoxy-3-[2-[[1-(oxan-2-yl)-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(CCNc3ncn(C4CCCCO4)n3)c(=O)n1CC2
InChIInChI=1S/C33H41N7O4/c1-6-43-28-17-24-10-12-38-26(25(24)18-27(28)42-5)19-29(36-31-22(3)15-21(2)16-23(31)4)39(33(38)41)13-11-34-32-35-20-40(37-32)30-9-7-8-14-44-30/h15-20,30H,6-14H2,1-5H3,(H,34,37)/b36-29+
InChIKeySNOARZIZYBHVKD-ZONNCAFXSA-N
XLogP4.84
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 9-ethoxy-10-methoxy-3-[2-[[1-(oxan-2-yl)-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

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Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-10-methoxy-3-[2-[[1-(oxan-2-yl)-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-[[1-(oxan-2-yl)-1,2,4-triazol-3-yl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 146299692) is 9-ethoxy-10-methoxy-3-[2-[[1-(oxan-2-yl)-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-[[1-(oxan-2-yl)-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-[[1-(oxan-2-yl)-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(CCNc3ncn(C4CCCCO4)n3)c(=O)n1CC2.
What is the InChIKey of 9-ethoxy-10-methoxy-3-[2-[[1-(oxan-2-yl)-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 SNOARZIZYBHVKD-ZONNCAFXSA-N. The full InChI is InChI=1S/C33H41N7O4/c1-6-43-28-17-24-10-12-38-26(25(24)18-27(28)42-5)19-29(36-31-22(3)15-21(2)16-23(31)4)39(33(38)41)13-11-34-32-35-20-40(37-32)30-9-7-8-14-44-30/h15-20,30H,6-14H2,1-5H3,(H,34,37)/b36-29+.
What are the key properties of 9-ethoxy-10-methoxy-3-[2-[[1-(oxan-2-yl)-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-[[1-(oxan-2-yl)-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 599.74 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-10-methoxy-3-[2-[[1-(oxan-2-yl)-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 146299692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).