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

C18H26N6O4 — CID 71847656

IUPACtert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate
SMILESCN1CCN(c2nc3ccccn3c2[N+](=O)[O-])C(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26N6O4/c1-18(2,3)28-17(25)19-11-13-12-21(4)9-10-22(13)15-16(24(26)27)23-8-6-5-7-14(23)20-15/h5-8,13H,9-12H2,1-4H3,(H,19,25)
InChIKeyXOMCEAZQCYHLRD-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.89
Rot. Bonds4

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

tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate (PubChem CID 71847656) has the molecular formula C18H26N6O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate
PubChem CID71847656
Molecular FormulaC18H26N6O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Nametert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate
SMILESCN1CCN(c2nc3ccccn3c2[N+](=O)[O-])C(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26N6O4/c1-18(2,3)28-17(25)19-11-13-12-21(4)9-10-22(13)15-16(24(26)27)23-8-6-5-7-14(23)20-15/h5-8,13H,9-12H2,1-4H3,(H,19,25)
InChIKeyXOMCEAZQCYHLRD-UHFFFAOYSA-N
XLogP1.89
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate
CID 71847654
tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate
CID 133397126
tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207
(3R)-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 100626150
tert-butyl N-[[1-[2-(4-methoxyphenoxy)ethyl]-4-methylpiperazin-2-yl]methyl]carbamate
CID 71847965
tert-butyl N-[(3-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 175381261
tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate
CID 98775816
tert-butyl N-[[1-(3-methoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 71648495
tert-butyl N-[[(2S)-1-(3-ethoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97177741
N-benzyl-2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-1-yl]acetamide
CID 30041112
tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate
CID 75519418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate (CID 71847656) is tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate is CN1CCN(c2nc3ccccn3c2[N+](=O)[O-])C(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate?
The InChIKey is XOMCEAZQCYHLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4/c1-18(2,3)28-17(25)19-11-13-12-21(4)9-10-22(13)15-16(24(26)27)23-8-6-5-7-14(23)20-15/h5-8,13H,9-12H2,1-4H3,(H,19,25).
What are the key properties of tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate?
tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate has a molecular weight of 390.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate is sourced from PubChem (CID 71847656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).