tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

C29H36N6O3 — CID 154734223

IUPACtert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCN(C(=O)OC(C)(C)C)CC3)o2)cc1
InChIInChI=1S/C29H36N6O3/c1-7-24-23(25-30-18(2)16-19(3)35(25)33-24)17-20-8-10-21(11-9-20)26-31-32-27(37-26)22-12-14-34(15-13-22)28(36)38-29(4,5)6/h8-11,16,22H,7,12-15,17H2,1-6H3
InChIKeyIDMHQVXVYADOQC-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.66
Rot. Bonds5

About tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 154734223) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
PubChem CID154734223
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Nametert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCN(C(=O)OC(C)(C)C)CC3)o2)cc1
InChIInChI=1S/C29H36N6O3/c1-7-24-23(25-30-18(2)16-19(3)35(25)33-24)17-20-8-10-21(11-9-20)26-31-32-27(37-26)22-12-14-34(15-13-22)28(36)38-29(4,5)6/h8-11,16,22H,7,12-15,17H2,1-6H3
InChIKeyIDMHQVXVYADOQC-UHFFFAOYSA-N
XLogP5.66
TPSA98.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-(5-amino-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 95566122
tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 15991518
tert-butyl 4-[3-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026113
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 99963493
6-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 171922181
tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114210
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
tert-butyl 4-[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 59486870
4-methyl-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-oxazole-5-carboxylic acid
CID 125452079
tert-butyl 4-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 59347479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 154734223) is tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCN(C(=O)OC(C)(C)C)CC3)o2)cc1.
What is the InChIKey of tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is IDMHQVXVYADOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-7-24-23(25-30-18(2)16-19(3)35(25)33-24)17-20-8-10-21(11-9-20)26-31-32-27(37-26)22-12-14-34(15-13-22)28(36)38-29(4,5)6/h8-11,16,22H,7,12-15,17H2,1-6H3.
What are the key properties of tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 516.65 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154734223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).