[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone

C15H21N5O3 — CID 119890597

IUPAC[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone
SMILESO=C(C1CCCNC1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C15H21N5O3/c21-15(11-2-1-6-16-8-11)19-7-5-12(10-19)18-14-4-3-13(9-17-14)20(22)23/h3-4,9,11-12,16H,1-2,5-8,10H2,(H,17,18)
InChIKeyIMOWFAPTZKIDFF-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.00
Rot. Bonds4

About [3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone

[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone (PubChem CID 119890597) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is [3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone.

Molecular Properties

Compound Name[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone
PubChem CID119890597
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone
SMILESO=C(C1CCCNC1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C15H21N5O3/c21-15(11-2-1-6-16-8-11)19-7-5-12(10-19)18-14-4-3-13(9-17-14)20(22)23/h3-4,9,11-12,16H,1-2,5-8,10H2,(H,17,18)
InChIKeyIMOWFAPTZKIDFF-UHFFFAOYSA-N
XLogP1.00
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone?
The IUPAC name of [3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone (CID 119890597) is [3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone.
What is the SMILES notation for [3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone?
The canonical SMILES for [3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone is O=C(C1CCCNC1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of [3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone?
The InChIKey is IMOWFAPTZKIDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c21-15(11-2-1-6-16-8-11)19-7-5-12(10-19)18-14-4-3-13(9-17-14)20(22)23/h3-4,9,11-12,16H,1-2,5-8,10H2,(H,17,18).
What are the key properties of [3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone?
[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone has a molecular weight of 319.37 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone is sourced from PubChem (CID 119890597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).