tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C23H33N5O5 — CID 162681796

IUPACtert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)C1CCN(c3ccc([N+](=O)[O-])nc3)CC1)C2
InChIInChI=1S/C23H33N5O5/c1-22(2,3)33-21(30)26-12-8-23(9-13-26)15-27(16-23)20(29)17-6-10-25(11-7-17)18-4-5-19(24-14-18)28(31)32/h4-5,14,17H,6-13,15-16H2,1-3H3
InChIKeyYWBDLGJPVAJPAF-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 162681796) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID162681796
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Nametert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)C1CCN(c3ccc([N+](=O)[O-])nc3)CC1)C2
InChIInChI=1S/C23H33N5O5/c1-22(2,3)33-21(30)26-12-8-23(9-13-26)15-27(16-23)20(29)17-6-10-25(11-7-17)18-4-5-19(24-14-18)28(31)32/h4-5,14,17H,6-13,15-16H2,1-3H3
InChIKeyYWBDLGJPVAJPAF-UHFFFAOYSA-N
XLogP3.07
TPSA109.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.07
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'}

Analyze tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 155345447
tert-butyl 2-(6-cyano-3-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 155770085
tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
CID 169205520
CID 169205520
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate
CID 161410421
5-(6-nitro-3-pyridinyl)-5-azaspiro[2.4]heptane
CID 118348190
tert-butyl 7-(cyclohexanecarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 163728766
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799
tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155613036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 162681796) is tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)C1CCN(c3ccc([N+](=O)[O-])nc3)CC1)C2.
What is the InChIKey of tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is YWBDLGJPVAJPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-22(2,3)33-21(30)26-12-8-23(9-13-26)15-27(16-23)20(29)17-6-10-25(11-7-17)18-4-5-19(24-14-18)28(31)32/h4-5,14,17H,6-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 162681796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).