4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine

C16H18N4O2 — CID 125424049

IUPAC4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine
SMILESCc1ccnc(N2CCC[C@H](c3ccccn3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O2/c1-12-7-9-18-16(15(12)20(21)22)19-10-4-5-13(11-19)14-6-2-3-8-17-14/h2-3,6-9,13H,4-5,10-11H2,1H3/t13-/m0/s1
InChIKeyXELMSMRWLCTMBK-ZDUSSCGKSA-N
MW298.35 g/mol
LogP3.08
Rot. Bonds3

About 4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine

4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine (PubChem CID 125424049) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine.

Molecular Properties

Compound Name4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine
PubChem CID125424049
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine
SMILESCc1ccnc(N2CCC[C@H](c3ccccn3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O2/c1-12-7-9-18-16(15(12)20(21)22)19-10-4-5-13(11-19)14-6-2-3-8-17-14/h2-3,6-9,13H,4-5,10-11H2,1H3/t13-/m0/s1
InChIKeyXELMSMRWLCTMBK-ZDUSSCGKSA-N
XLogP3.08
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine?
The IUPAC name of 4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine (CID 125424049) is 4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine.
What is the SMILES notation for 4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine?
The canonical SMILES for 4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine is Cc1ccnc(N2CCC[C@H](c3ccccn3)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine?
The InChIKey is XELMSMRWLCTMBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-12-7-9-18-16(15(12)20(21)22)19-10-4-5-13(11-19)14-6-2-3-8-17-14/h2-3,6-9,13H,4-5,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine?
4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine has a molecular weight of 298.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine is sourced from PubChem (CID 125424049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).