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

C29H35N7O3 — CID 146299742

IUPAC9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-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(CCCNc3ncn[nH]3)c(=O)n1CC2
InChIInChI=1S/C29H35N7O3/c1-6-39-25-14-21-8-11-35-23(22(21)15-24(25)38-5)16-26(33-27-19(3)12-18(2)13-20(27)4)36(29(35)37)10-7-9-30-28-31-17-32-34-28/h12-17H,6-11H2,1-5H3,(H2,30,31,32,34)/b33-26+
InChIKeyPLNNZPGPGUNHGK-MHTZHOPKSA-N
MW529.65 g/mol
LogP4.06
Rot. Bonds9

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

9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 146299742) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID146299742
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-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(CCCNc3ncn[nH]3)c(=O)n1CC2
InChIInChI=1S/C29H35N7O3/c1-6-39-25-14-21-8-11-35-23(22(21)15-24(25)38-5)16-26(33-27-19(3)12-18(2)13-20(27)4)36(29(35)37)10-7-9-30-28-31-17-32-34-28/h12-17H,6-11H2,1-5H3,(H2,30,31,32,34)/b33-26+
InChIKeyPLNNZPGPGUNHGK-MHTZHOPKSA-N
XLogP4.06
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-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-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 146299742) is 9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-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-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-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(CCCNc3ncn[nH]3)c(=O)n1CC2.
What is the InChIKey of 9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is PLNNZPGPGUNHGK-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-6-39-25-14-21-8-11-35-23(22(21)15-24(25)38-5)16-26(33-27-19(3)12-18(2)13-20(27)4)36(29(35)37)10-7-9-30-28-31-17-32-34-28/h12-17H,6-11H2,1-5H3,(H2,30,31,32,34)/b33-26+.
What are the key properties of 9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-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 4.06, 9 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-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 146299742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).