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

C29H39N5O2 — CID 136653296

IUPAC3-[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
SMILESCCCNC(=O)C=Cc1cccc(-c2nn3c(C4CCC(C(C)(C)C)CC4)nc(CC)c3c(=O)[nH]2)c1
InChIInChI=1S/C29H39N5O2/c1-6-17-30-24(35)16-11-19-9-8-10-21(18-19)26-32-28(36)25-23(7-2)31-27(34(25)33-26)20-12-14-22(15-13-20)29(3,4)5/h8-11,16,18,20,22H,6-7,12-15,17H2,1-5H3,(H,30,35)(H,32,33,36)
InChIKeyAAKLCWYDNUWIKF-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.51
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-propylprop-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-propylprop-2-enamide (PubChem CID 136653296) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 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-propylprop-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-propylprop-2-enamide
PubChem CID136653296
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name3-[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
SMILESCCCNC(=O)C=Cc1cccc(-c2nn3c(C4CCC(C(C)(C)C)CC4)nc(CC)c3c(=O)[nH]2)c1
InChIInChI=1S/C29H39N5O2/c1-6-17-30-24(35)16-11-19-9-8-10-21(18-19)26-32-28(36)25-23(7-2)31-27(34(25)33-26)20-12-14-22(15-13-20)29(3,4)5/h8-11,16,18,20,22H,6-7,12-15,17H2,1-5H3,(H,30,35)(H,32,33,36)
InChIKeyAAKLCWYDNUWIKF-UHFFFAOYSA-N
XLogP5.51
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.51
H-Bond Donors ≤ 52
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-propylprop-2-enamide with MolForge

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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-propylprop-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-propylprop-2-enamide (CID 136653296) is 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.
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-propylprop-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-propylprop-2-enamide is CCCNC(=O)C=Cc1cccc(-c2nn3c(C4CCC(C(C)(C)C)CC4)nc(CC)c3c(=O)[nH]2)c1.
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-propylprop-2-enamide?
The InChIKey is AAKLCWYDNUWIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-6-17-30-24(35)16-11-19-9-8-10-21(18-19)26-32-28(36)25-23(7-2)31-27(34(25)33-26)20-12-14-22(15-13-20)29(3,4)5/h8-11,16,18,20,22H,6-7,12-15,17H2,1-5H3,(H,30,35)(H,32,33,36).
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-propylprop-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-propylprop-2-enamide has a molecular weight of 489.66 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 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-propylprop-2-enamide is sourced from PubChem (CID 136653296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).