tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine

C28H38Cl2N8O2 — CID 157274585

IUPACtert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine
SMILESCC(C)(C)OC(=O)N1CCC(c2ccn3nncc3c2)CC1.ClCCl.c1cn2nncc2cc1C1CCNCC1
InChIInChI=1S/C16H22N4O2.C11H14N4.CH2Cl2/c1-16(2,3)22-15(21)19-7-4-12(5-8-19)13-6-9-20-14(10-13)11-17-18-20;1-4-12-5-2-9(1)10-3-6-15-11(7-10)8-13-14-15;2-1-3/h6,9-12H,4-5,7-8H2,1-3H3;3,6-9,12H,1-2,4-5H2;1H2
InChIKeyAYYDRYOILJVLRH-UHFFFAOYSA-N
MW589.57 g/mol
LogP5.46
Rot. Bonds2

About tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine

tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine (PubChem CID 157274585) has the molecular formula C28H38Cl2N8O2 and a molecular weight of 589.57 g/mol. Its IUPAC name is tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine.

Molecular Properties

Compound Nametert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine
PubChem CID157274585
Molecular FormulaC28H38Cl2N8O2
Molecular Weight589.57 g/mol
Exact Mass588.25
IUPAC Nametert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine
SMILESCC(C)(C)OC(=O)N1CCC(c2ccn3nncc3c2)CC1.ClCCl.c1cn2nncc2cc1C1CCNCC1
InChIInChI=1S/C16H22N4O2.C11H14N4.CH2Cl2/c1-16(2,3)22-15(21)19-7-4-12(5-8-19)13-6-9-20-14(10-13)11-17-18-20;1-4-12-5-2-9(1)10-3-6-15-11(7-10)8-13-14-15;2-1-3/h6,9-12H,4-5,7-8H2,1-3H3;3,6-9,12H,1-2,4-5H2;1H2
InChIKeyAYYDRYOILJVLRH-UHFFFAOYSA-N
XLogP5.46
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridin-4-yl]methylamino]propyl]piperidine-1-carboxylate
CID 68653120
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CID 175476875
Tert-butyl 4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264203
tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
CID 58532272
tert-butyl 4-[4-[1-[(E)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 58532304
tert-butyl 4-{4-[1-(benzylamino)-1H-pyrrolo[3,2-b]pyridin-6-yl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
CID 67458095
Tert-butyl 4-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidine-1-carboxylate
CID 71254208
Tert-butyl 4-[4-[1-(benzylideneamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 76815121
tert-butyl 4-[4-(1-{[(E)-phenylmethylidene]amino}-1H-pyrrolo[3,2-b]pyridin-6-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
CID 86659801
Tert-butyl 4-([1,2,3]triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate
CID 90066690
tert-butyl N-[3-(2-aminoethyl)pyrrolo[2,3-c]pyridin-1-yl]-N-[2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl]carbamate
CID 91598292
Tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate
CID 118101699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine?
The IUPAC name of tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine (CID 157274585) is tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine.
What is the SMILES notation for tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine?
The canonical SMILES for tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine is CC(C)(C)OC(=O)N1CCC(c2ccn3nncc3c2)CC1.ClCCl.c1cn2nncc2cc1C1CCNCC1.
What is the InChIKey of tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine?
The InChIKey is AYYDRYOILJVLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C11H14N4.CH2Cl2/c1-16(2,3)22-15(21)19-7-4-12(5-8-19)13-6-9-20-14(10-13)11-17-18-20;1-4-12-5-2-9(1)10-3-6-15-11(7-10)8-13-14-15;2-1-3/h6,9-12H,4-5,7-8H2,1-3H3;3,6-9,12H,1-2,4-5H2;1H2.
What are the key properties of tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine?
tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine has a molecular weight of 589.57 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine is sourced from PubChem (CID 157274585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).