9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one

C29H37N7O3 — CID 171990772

IUPAC9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[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/C29H37N7O3/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/h12-15,17,23H,6-11,16H2,1-5H3,(H2,30,31,32,34)/b33-26+
InChIKeyZVWBPARTOOXCDY-MHTZHOPKSA-N
MW531.66 g/mol
LogP5.09
Rot. Bonds9

About 9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[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-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 171990772) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 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-1,6,7,11b-tetrahydropyrimido[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-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID171990772
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Name9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[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/C29H37N7O3/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/h12-15,17,23H,6-11,16H2,1-5H3,(H2,30,31,32,34)/b33-26+
InChIKeyZVWBPARTOOXCDY-MHTZHOPKSA-N
XLogP5.09
TPSA107.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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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-1,6,7,11b-tetrahydropyrimido[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-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one (CID 171990772) is 9-ethoxy-10-methoxy-3-[3-(1H-1,2,4-triazol-5-ylamino)propyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[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-1,6,7,11b-tetrahydropyrimido[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-1,6,7,11b-tetrahydropyrimido[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-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is ZVWBPARTOOXCDY-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H37N7O3/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/h12-15,17,23H,6-11,16H2,1-5H3,(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-1,6,7,11b-tetrahydropyrimido[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-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 531.66 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 171990772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).