3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide

C29H35N7O4 — CID 171990791

IUPAC3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCC(=O)Nc3ncn[nH]3)C(=O)N1CC2
InChIInChI=1S/C29H35N7O4/c1-6-40-24-13-20-7-9-35-22(21(20)14-23(24)39-5)15-25(32-27-18(3)11-17(2)12-19(27)4)36(29(35)38)10-8-26(37)33-28-30-16-31-34-28/h11-14,16,22H,6-10,15H2,1-5H3,(H2,30,31,33,34,37)/b32-25+
InChIKeySHMZSZVMJWJJLB-WGPBWIAQSA-N
MW545.64 g/mol
LogP4.62
Rot. Bonds8

About 3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide

3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 171990791) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID171990791
Molecular FormulaC29H35N7O4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Name3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCC(=O)Nc3ncn[nH]3)C(=O)N1CC2
InChIInChI=1S/C29H35N7O4/c1-6-40-24-13-20-7-9-35-22(21(20)14-23(24)39-5)15-25(32-27-18(3)11-17(2)12-19(27)4)36(29(35)38)10-8-26(37)33-28-30-16-31-34-28/h11-14,16,22H,6-10,15H2,1-5H3,(H2,30,31,33,34,37)/b32-25+
InChIKeySHMZSZVMJWJJLB-WGPBWIAQSA-N
XLogP4.62
TPSA125.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.62
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 3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 171990791) is 3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide is CCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCC(=O)Nc3ncn[nH]3)C(=O)N1CC2.
What is the InChIKey of 3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is SHMZSZVMJWJJLB-WGPBWIAQSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-6-40-24-13-20-7-9-35-22(21(20)14-23(24)39-5)15-25(32-27-18(3)11-17(2)12-19(27)4)36(29(35)38)10-8-26(37)33-28-30-16-31-34-28/h11-14,16,22H,6-10,15H2,1-5H3,(H2,30,31,33,34,37)/b32-25+.
What are the key properties of 3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide?
3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 545.64 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 171990791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).