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

C26H30ClN5O2 — CID 67454250

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

tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 67454250) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 67454250
• Molecular Formula: C26H30ClN5O2
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.21
• IUPAC Name: tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2cc(C3(Cl)CCC(c4ccccn4)CC3)ccc2-n2cnnc2C1
• InChI: InChI=1S/C26H30ClN5O2/c1-25(2,3)34-24(33)31-15-19-14-20(7-8-22(19)32-17-29-30-23(32)16-31)26(27)11-9-18(10-12-26)21-6-4-5-13-28-21/h4-8,13-14,17-18H,9-12,15-16H2,1-3H3
• InChIKey: QUORQGVJEICJHR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 67454250) is tert-butyl 8-(1-chloro-4-pyridin-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 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(C3(Cl)CCC(c4ccccn4)CC3)ccc2-n2cnnc2C1.

What is the InChIKey of tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The InChIKey is QUORQGVJEICJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-25(2,3)34-24(33)31-15-19-14-20(7-8-22(19)32-17-29-30-23(32)16-31)26(27)11-9-18(10-12-26)21-6-4-5-13-28-21/h4-8,13-14,17-18H,9-12,15-16H2,1-3H3.

What are the key properties of tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 480.01 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 67454250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).