tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C25H30N6O2 — CID 67458286

IUPACtert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2-n2c(nnc2C2CCC(c3cnccn3)CC2)C1
InChIInChI=1S/C25H30N6O2/c1-25(2,3)33-24(32)30-15-19-6-4-5-7-21(19)31-22(16-30)28-29-23(31)18-10-8-17(9-11-18)20-14-26-12-13-27-20/h4-7,12-14,17-18H,8-11,15-16H2,1-3H3
InChIKeyMSSPKWZNKAEPCT-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 67458286) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID67458286
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Nametert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2-n2c(nnc2C2CCC(c3cnccn3)CC2)C1
InChIInChI=1S/C25H30N6O2/c1-25(2,3)33-24(32)30-15-19-6-4-5-7-21(19)31-22(16-30)28-29-23(31)18-10-8-17(9-11-18)20-14-26-12-13-27-20/h4-7,12-14,17-18H,8-11,15-16H2,1-3H3
InChIKeyMSSPKWZNKAEPCT-UHFFFAOYSA-N
XLogP4.75
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 46235353
tert-butyl 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53493750
tert-butyl 8-chloro-1-[4-(1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 54589170
tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 58458742
tert-butyl 8-chloro-1-[4-(3,4,5-trimethylpyrazol-1-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 54589000
tert-butyl 8-chloro-1-(4-pyrimidin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 88876266
tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 88876309
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 152715090
tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate
CID 154638672
tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53476478
2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole
CID 87411228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 67458286) is tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2-n2c(nnc2C2CCC(c3cnccn3)CC2)C1.
What is the InChIKey of tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is MSSPKWZNKAEPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-25(2,3)33-24(32)30-15-19-6-4-5-7-21(19)31-22(16-30)28-29-23(31)18-10-8-17(9-11-18)20-14-26-12-13-27-20/h4-7,12-14,17-18H,8-11,15-16H2,1-3H3.
What are the key properties of tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 446.56 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-pyrazin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 67458286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).