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

C28H35N7O3 — CID 171990769

IUPAC9-ethoxy-10-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-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(CCNc3ncn[nH]3)C(=O)N1CC2
InChIInChI=1S/C28H35N7O3/c1-6-38-24-13-20-7-9-34-22(21(20)14-23(24)37-5)15-25(32-26-18(3)11-17(2)12-19(26)4)35(28(34)36)10-8-29-27-30-16-31-33-27/h11-14,16,22H,6-10,15H2,1-5H3,(H2,29,30,31,33)/b32-25+
InChIKeyHKISTFNBYBNJHT-WGPBWIAQSA-N
MW517.63 g/mol
LogP4.70
Rot. Bonds8

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

9-ethoxy-10-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 171990769) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 9-ethoxy-10-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-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-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID171990769
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name9-ethoxy-10-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-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(CCNc3ncn[nH]3)C(=O)N1CC2
InChIInChI=1S/C28H35N7O3/c1-6-38-24-13-20-7-9-34-22(21(20)14-23(24)37-5)15-25(32-26-18(3)11-17(2)12-19(26)4)35(28(34)36)10-8-29-27-30-16-31-33-27/h11-14,16,22H,6-10,15H2,1-5H3,(H2,29,30,31,33)/b32-25+
InChIKeyHKISTFNBYBNJHT-WGPBWIAQSA-N
XLogP4.70
TPSA107.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-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-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one (CID 171990769) is 9-ethoxy-10-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-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-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-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-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-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(CCNc3ncn[nH]3)C(=O)N1CC2.
What is the InChIKey of 9-ethoxy-10-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is HKISTFNBYBNJHT-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-6-38-24-13-20-7-9-34-22(21(20)14-23(24)37-5)15-25(32-26-18(3)11-17(2)12-19(26)4)35(28(34)36)10-8-29-27-30-16-31-33-27/h11-14,16,22H,6-10,15H2,1-5H3,(H2,29,30,31,33)/b32-25+.
What are the key properties of 9-ethoxy-10-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
9-ethoxy-10-methoxy-3-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 517.63 g/mol, XLogP of 4.70, 8 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-[2-(1H-1,2,4-triazol-5-ylamino)ethyl]-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 171990769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).