tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C30H37N7O3 — CID 118110212

IUPACtert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)cn2)CC1
InChIInChI=1S/C30H37N7O3/c1-29(2,3)22-9-7-19(8-10-22)26-34-35-27(39-26)24-15-20(16-32-25(24)31)21-17-33-37(18-21)23-11-13-36(14-12-23)28(38)40-30(4,5)6/h7-10,15-18,23H,11-14H2,1-6H3,(H2,31,32)
InChIKeySTUWIYFTIYTNTL-UHFFFAOYSA-N
MW543.67 g/mol
LogP6.11
Rot. Bonds4

About tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118110212) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID118110212
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Nametert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)cn2)CC1
InChIInChI=1S/C30H37N7O3/c1-29(2,3)22-9-7-19(8-10-22)26-34-35-27(39-26)24-15-20(16-32-25(24)31)21-17-33-37(18-21)23-11-13-36(14-12-23)28(38)40-30(4,5)6/h7-10,15-18,23H,11-14H2,1-6H3,(H2,31,32)
InChIKeySTUWIYFTIYTNTL-UHFFFAOYSA-N
XLogP6.11
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 118110197
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 118110212) is tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is STUWIYFTIYTNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-29(2,3)22-9-7-19(8-10-22)26-34-35-27(39-26)24-15-20(16-32-25(24)31)21-17-33-37(18-21)23-11-13-36(14-12-23)28(38)40-30(4,5)6/h7-10,15-18,23H,11-14H2,1-6H3,(H2,31,32).
What are the key properties of tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118110212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).