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

C26H30N6O3 — CID 90273378

IUPACtert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCn1ccc2cc(-c3cnc(N)c(-c4nnc(C5CCN(C(=O)OC(C)(C)C)CC5)o4)c3)ccc21
InChIInChI=1S/C26H30N6O3/c1-26(2,3)35-25(33)32-11-8-16(9-12-32)23-29-30-24(34-23)20-14-19(15-28-22(20)27)17-5-6-21-18(13-17)7-10-31(21)4/h5-7,10,13-16H,8-9,11-12H2,1-4H3,(H2,27,28)
InChIKeyFLTGYYCANUIWIW-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.99
Rot. Bonds3

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

tert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 90273378) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
PubChem CID90273378
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Nametert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCn1ccc2cc(-c3cnc(N)c(-c4nnc(C5CCN(C(=O)OC(C)(C)C)CC5)o4)c3)ccc21
InChIInChI=1S/C26H30N6O3/c1-26(2,3)35-25(33)32-11-8-16(9-12-32)23-29-30-24(34-23)20-14-19(15-28-22(20)27)17-5-6-21-18(13-17)7-10-31(21)4/h5-7,10,13-16H,8-9,11-12H2,1-4H3,(H2,27,28)
InChIKeyFLTGYYCANUIWIW-UHFFFAOYSA-N
XLogP4.99
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 90273378) is tert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is Cn1ccc2cc(-c3cnc(N)c(-c4nnc(C5CCN(C(=O)OC(C)(C)C)CC5)o4)c3)ccc21.
What is the InChIKey of tert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is FLTGYYCANUIWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-26(2,3)35-25(33)32-11-8-16(9-12-32)23-29-30-24(34-23)20-14-19(15-28-22(20)27)17-5-6-21-18(13-17)7-10-31(21)4/h5-7,10,13-16H,8-9,11-12H2,1-4H3,(H2,27,28).
What are the key properties of tert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 474.57 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-amino-5-(1-methylindol-5-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90273378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).