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

C29H35N7O4 — CID 171990773

IUPACN-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCNC(=O)c3ncn[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(33-26-18(3)11-17(2)12-19(26)4)36(29(35)38)10-8-30-28(37)27-31-16-32-34-27/h11-14,16,22H,6-10,15H2,1-5H3,(H,30,37)(H,31,32,34)/b33-25+
InChIKeyQHLVWNPSIMAKFZ-INKHBPHZSA-N
MW545.64 g/mol
LogP4.02
Rot. Bonds8

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

N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 171990773) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID171990773
Molecular FormulaC29H35N7O4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC NameN-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCNC(=O)c3ncn[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(33-26-18(3)11-17(2)12-19(26)4)36(29(35)38)10-8-30-28(37)27-31-16-32-34-27/h11-14,16,22H,6-10,15H2,1-5H3,(H,30,37)(H,31,32,34)/b33-25+
InChIKeyQHLVWNPSIMAKFZ-INKHBPHZSA-N
XLogP4.02
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 ≤ 54.02
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 N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 171990773) is N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide is CCOc1cc2c(cc1OC)C1C/C(=N\c3c(C)cc(C)cc3C)N(CCNC(=O)c3ncn[nH]3)C(=O)N1CC2.
What is the InChIKey of N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is QHLVWNPSIMAKFZ-INKHBPHZSA-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(33-26-18(3)11-17(2)12-19(26)4)36(29(35)38)10-8-30-28(37)27-31-16-32-34-27/h11-14,16,22H,6-10,15H2,1-5H3,(H,30,37)(H,31,32,34)/b33-25+.
What are the key properties of N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide?
N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 171990773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).