3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine

C16H23N3O4 — CID 133453194

IUPAC3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine
SMILESCc1cc([N+](=O)[O-])cnc1N1CCC(OCC2CCOC2)CC1
InChIInChI=1S/C16H23N3O4/c1-12-8-14(19(20)21)9-17-16(12)18-5-2-15(3-6-18)23-11-13-4-7-22-10-13/h8-9,13,15H,2-7,10-11H2,1H3
InChIKeyJPSSFYRJDOCDMT-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.32
Rot. Bonds5

About 3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine

3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine (PubChem CID 133453194) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine
PubChem CID133453194
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine
SMILESCc1cc([N+](=O)[O-])cnc1N1CCC(OCC2CCOC2)CC1
InChIInChI=1S/C16H23N3O4/c1-12-8-14(19(20)21)9-17-16(12)18-5-2-15(3-6-18)23-11-13-4-7-22-10-13/h8-9,13,15H,2-7,10-11H2,1H3
InChIKeyJPSSFYRJDOCDMT-UHFFFAOYSA-N
XLogP2.32
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
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'}

Analyze 3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine?
The IUPAC name of 3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine (CID 133453194) is 3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine.
What is the SMILES notation for 3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine?
The canonical SMILES for 3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine is Cc1cc([N+](=O)[O-])cnc1N1CCC(OCC2CCOC2)CC1.
What is the InChIKey of 3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine?
The InChIKey is JPSSFYRJDOCDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-12-8-14(19(20)21)9-17-16(12)18-5-2-15(3-6-18)23-11-13-4-7-22-10-13/h8-9,13,15H,2-7,10-11H2,1H3.
What are the key properties of 3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine?
3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine has a molecular weight of 321.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine is sourced from PubChem (CID 133453194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).