tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C26H30ClN5O3 — CID 46235353

IUPACtert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3cccnc3)CC2)C1
InChIInChI=1S/C26H30ClN5O3/c1-26(2,3)35-25(33)31-15-18-13-19(27)8-11-22(18)32-23(16-31)29-30-24(32)17-6-9-20(10-7-17)34-21-5-4-12-28-14-21/h4-5,8,11-14,17,20H,6-7,9-10,15-16H2,1-3H3
InChIKeyJHAQWACFHQBRTR-UHFFFAOYSA-N
MW496.01 g/mol
LogP5.67
Rot. Bonds3

About tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 46235353) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID46235353
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Nametert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3cccnc3)CC2)C1
InChIInChI=1S/C26H30ClN5O3/c1-26(2,3)35-25(33)31-15-18-13-19(27)8-11-22(18)32-23(16-31)29-30-24(32)17-6-9-20(10-7-17)34-21-5-4-12-28-14-21/h4-5,8,11-14,17,20H,6-7,9-10,15-16H2,1-3H3
InChIKeyJHAQWACFHQBRTR-UHFFFAOYSA-N
XLogP5.67
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 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) is tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3cccnc3)CC2)C1.
What is the InChIKey of tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is JHAQWACFHQBRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-26(2,3)35-25(33)31-15-18-13-19(27)8-11-22(18)32-23(16-31)29-30-24(32)17-6-9-20(10-7-17)34-21-5-4-12-28-14-21/h4-5,8,11-14,17,20H,6-7,9-10,15-16H2,1-3H3.
What are the key properties of tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 46235353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).