tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate

C17H23N5O4 — CID 60507246

IUPACtert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3ccccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N5O4/c1-17(2,3)26-16(23)18-12-7-10-20(11-8-12)14-15(22(24)25)21-9-5-4-6-13(21)19-14/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,18,23)
InChIKeyUDOAJQYOYHFRQZ-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate

tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate (PubChem CID 60507246) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate
PubChem CID60507246
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Nametert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3ccccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N5O4/c1-17(2,3)26-16(23)18-12-7-10-20(11-8-12)14-15(22(24)25)21-9-5-4-6-13(21)19-14/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,18,23)
InChIKeyUDOAJQYOYHFRQZ-UHFFFAOYSA-N
XLogP2.74
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
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 N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate
CID 71847656
3-nitro-2-(4-pyrazol-1-ylpiperidin-1-yl)imidazo[1,2-a]pyridine
CID 100664637
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanoyl]piperidin-4-yl]carbamate
CID 71829080
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-nitroimidazo[1,2-a]pyridine
CID 24606851
tert-butyl N-(1-quinoxalin-2-ylpiperidin-4-yl)carbamate
CID 71632141
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate (CID 60507246) is tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc3ccccn3c2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate?
The InChIKey is UDOAJQYOYHFRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-17(2,3)26-16(23)18-12-7-10-20(11-8-12)14-15(22(24)25)21-9-5-4-6-13(21)19-14/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,18,23).
What are the key properties of tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate has a molecular weight of 361.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 60507246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).