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

C27H35ClN6O2 — CID 54589000

IUPACtert-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
SMILESCc1nn(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C(=O)OC(C)(C)C)C4)CC2)c(C)c1C
InChIInChI=1S/C27H35ClN6O2/c1-16-17(2)31-34(18(16)3)22-10-7-19(8-11-22)25-30-29-24-15-32(26(35)36-27(4,5)6)14-20-13-21(28)9-12-23(20)33(24)25/h9,12-13,19,22H,7-8,10-11,14-15H2,1-6H3
InChIKeyBCSVLMIGFUWONC-UHFFFAOYSA-N
MW511.07 g/mol
LogP6.19
Rot. Bonds2

About 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

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 (PubChem CID 54589000) has the molecular formula C27H35ClN6O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID54589000
Molecular FormulaC27H35ClN6O2
Molecular Weight511.07 g/mol
Exact Mass510.25
IUPAC Nametert-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
SMILESCc1nn(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C(=O)OC(C)(C)C)C4)CC2)c(C)c1C
InChIInChI=1S/C27H35ClN6O2/c1-16-17(2)31-34(18(16)3)22-10-7-19(8-11-22)25-30-29-24-15-32(26(35)36-27(4,5)6)14-20-13-21(28)9-12-23(20)33(24)25/h9,12-13,19,22H,7-8,10-11,14-15H2,1-6H3
InChIKeyBCSVLMIGFUWONC-UHFFFAOYSA-N
XLogP6.19
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C(=O)OC(C)(C)C)C4)CC2)c(C)c1C.
What is the InChIKey of 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?
The InChIKey is BCSVLMIGFUWONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O2/c1-16-17(2)31-34(18(16)3)22-10-7-19(8-11-22)25-30-29-24-15-32(26(35)36-27(4,5)6)14-20-13-21(28)9-12-23(20)33(24)25/h9,12-13,19,22H,7-8,10-11,14-15H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 511.07 g/mol, XLogP of 6.19, 2 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-(3,4,5-trimethylpyrazol-1-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 54589000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).