cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C25H26ClN7O2 — CID 137485295

About cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 137485295) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 137485295
• Molecular Formula: C25H26ClN7O2
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.18
• IUPAC Name: cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• SMILES: CC1c2nnc(C3CC4(C3)CN(c3ncccn3)C4)n2-c2ccc(Cl)cc2CN1C(=O)OC1CC1
• InChI: InChI=1S/C25H26ClN7O2/c1-15-21-29-30-22(17-10-25(11-17)13-31(14-25)23-27-7-2-8-28-23)33(21)20-6-3-18(26)9-16(20)12-32(15)24(34)35-19-4-5-19/h2-3,6-9,15,17,19H,4-5,10-14H2,1H3
• InChIKey: AKNREIJIBCVPIM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 137485295) is cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC1c2nnc(C3CC4(C3)CN(c3ncccn3)C4)n2-c2ccc(Cl)cc2CN1C(=O)OC1CC1.

What is the InChIKey of cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The InChIKey is AKNREIJIBCVPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-15-21-29-30-22(17-10-25(11-17)13-31(14-25)23-27-7-2-8-28-23)33(21)20-6-3-18(26)9-16(20)12-32(15)24(34)35-19-4-5-19/h2-3,6-9,15,17,19H,4-5,10-14H2,1H3.

What are the key properties of cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 491.98 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 137485295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).