tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate

C25H31N5O4 — CID 167550600

IUPACtert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(C)c3ncnn3c2)cc([N+](=O)[O-])c1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H31N5O4/c1-16-10-19(20-11-17(2)23-26-15-27-29(23)14-20)13-22(30(32)33)21(16)12-18-6-8-28(9-7-18)24(31)34-25(3,4)5/h10-11,13-15,18H,6-9,12H2,1-5H3
InChIKeyCIVOQNXCSLPVAO-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate (PubChem CID 167550600) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate
PubChem CID167550600
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Nametert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(C)c3ncnn3c2)cc([N+](=O)[O-])c1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H31N5O4/c1-16-10-19(20-11-17(2)23-26-15-27-29(23)14-20)13-22(30(32)33)21(16)12-18-6-8-28(9-7-18)24(31)34-25(3,4)5/h10-11,13-15,18H,6-9,12H2,1-5H3
InChIKeyCIVOQNXCSLPVAO-UHFFFAOYSA-N
XLogP5.11
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate
CID 167691275
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171524613
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
tert-butyl 4-[(3-methylpyrazin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634237
tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630449
tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 145427960
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate (CID 167550600) is tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate is Cc1cc(-c2cc(C)c3ncnn3c2)cc([N+](=O)[O-])c1CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate?
The InChIKey is CIVOQNXCSLPVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-16-10-19(20-11-17(2)23-26-15-27-29(23)14-20)13-22(30(32)33)21(16)12-18-6-8-28(9-7-18)24(31)34-25(3,4)5/h10-11,13-15,18H,6-9,12H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167550600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).