3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide

C30H41N5O2 — CID 136601279

IUPAC3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide
SMILESCCc1nc(C2CCC(C(C)(C)C)CC2)n2nc(-c3cccc(C=CC(=O)N(CC)CC)c3)[nH]c(=O)c12
InChIInChI=1S/C30H41N5O2/c1-7-24-26-29(37)32-27(22-12-10-11-20(19-22)13-18-25(36)34(8-2)9-3)33-35(26)28(31-24)21-14-16-23(17-15-21)30(4,5)6/h10-13,18-19,21,23H,7-9,14-17H2,1-6H3,(H,32,33,37)
InChIKeyTYJHGJBLHHWKMR-UHFFFAOYSA-N
MW503.69 g/mol
LogP5.85
Rot. Bonds7

About 3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide

3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide (PubChem CID 136601279) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide
PubChem CID136601279
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide
SMILESCCc1nc(C2CCC(C(C)(C)C)CC2)n2nc(-c3cccc(C=CC(=O)N(CC)CC)c3)[nH]c(=O)c12
InChIInChI=1S/C30H41N5O2/c1-7-24-26-29(37)32-27(22-12-10-11-20(19-22)13-18-25(36)34(8-2)9-3)33-35(26)28(31-24)21-14-16-23(17-15-21)30(4,5)6/h10-13,18-19,21,23H,7-9,14-17H2,1-6H3,(H,32,33,37)
InChIKeyTYJHGJBLHHWKMR-UHFFFAOYSA-N
XLogP5.85
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide with MolForge

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Related Compounds

3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N-propylprop-2-enamide
CID 136653296
5-ethyl-2-naphthalen-1-yl-7-[4-(trifluoromethyl)cyclohexyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135752661
2-(4-bromophenyl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135752606
2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135787962
7-butan-2-yl-5-ethyl-2-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135752679
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
benzyl 4-(2-cyclopentyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 135752579
3-[3-(7-butyl-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]propanoic acid
CID 142830310
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
5-ethyl-7-heptan-3-yl-2-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135752609
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
(E)-N-ethyl-3-(4-fluorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 78858681

Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide?
The IUPAC name of 3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide (CID 136601279) is 3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide.
What is the SMILES notation for 3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide?
The canonical SMILES for 3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide is CCc1nc(C2CCC(C(C)(C)C)CC2)n2nc(-c3cccc(C=CC(=O)N(CC)CC)c3)[nH]c(=O)c12.
What is the InChIKey of 3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide?
The InChIKey is TYJHGJBLHHWKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-7-24-26-29(37)32-27(22-12-10-11-20(19-22)13-18-25(36)34(8-2)9-3)33-35(26)28(31-24)21-14-16-23(17-15-21)30(4,5)6/h10-13,18-19,21,23H,7-9,14-17H2,1-6H3,(H,32,33,37).
What are the key properties of 3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide?
3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide has a molecular weight of 503.69 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-(4-tert-butylcyclohexyl)-5-ethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]-N,N-diethylprop-2-enamide is sourced from PubChem (CID 136601279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).