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

C25H31N5O5 — CID 167691275

IUPACtert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(-c2cc([N+](=O)[O-])c(CC3CCN(C(=O)OC(C)(C)C)CC3)cc2C)cn2ncnc12
InChIInChI=1S/C25H31N5O5/c1-16-10-18(11-17-6-8-28(9-7-17)24(31)35-25(2,3)4)21(30(32)33)13-20(16)19-12-22(34-5)23-26-15-27-29(23)14-19/h10,12-15,17H,6-9,11H2,1-5H3
InChIKeyWZGYITOSTBFNET-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.81
Rot. Bonds5

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

tert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate (PubChem CID 167691275) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate
PubChem CID167691275
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Nametert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(-c2cc([N+](=O)[O-])c(CC3CCN(C(=O)OC(C)(C)C)CC3)cc2C)cn2ncnc12
InChIInChI=1S/C25H31N5O5/c1-16-10-18(11-17-6-8-28(9-7-17)24(31)35-25(2,3)4)21(30(32)33)13-20(16)19-12-22(34-5)23-26-15-27-29(23)14-19/h10,12-15,17H,6-9,11H2,1-5H3
InChIKeyWZGYITOSTBFNET-UHFFFAOYSA-N
XLogP4.81
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[2-methyl-4-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-nitrophenyl]methyl]piperidine-1-carboxylate
CID 167550600
tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate
CID 155272997
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490
tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate
CID 23659015
(3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 155272991
tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 138686937
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
tert-butyl 4-[6-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-methyl-3-pyridinyl]piperidine-1-carboxylate
CID 175776701
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 167621944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate is COc1cc(-c2cc([N+](=O)[O-])c(CC3CCN(C(=O)OC(C)(C)C)CC3)cc2C)cn2ncnc12.
What is the InChIKey of tert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate?
The InChIKey is WZGYITOSTBFNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-16-10-18(11-17-6-8-28(9-7-17)24(31)35-25(2,3)4)21(30(32)33)13-20(16)19-12-22(34-5)23-26-15-27-29(23)14-19/h10,12-15,17H,6-9,11H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-methyl-2-nitrophenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167691275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).