1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine

C36H54FN9O6 — CID 157276742

IUPAC1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine
SMILESCC(C)C1CCCN(c2ccc([N+](=O)[O-])nc2)C1.CC(O)C1CCCN(c2ccc(N)nc2)C1.CC1CC(O)CCN1.O=[N+]([O-])c1ccc(F)cn1
InChIInChI=1S/C13H19N3O2.C12H19N3O.C6H13NO.C5H3FN2O2/c1-10(2)11-4-3-7-15(9-11)12-5-6-13(14-8-12)16(17)18;1-9(16)10-3-2-6-15(8-10)11-4-5-12(13)14-7-11;1-5-4-6(8)2-3-7-5;6-4-1-2-5(7-3-4)8(9)10/h5-6,8,10-11H,3-4,7,9H2,1-2H3;4-5,7,9-10,16H,2-3,6,8H2,1H3,(H2,13,14);5-8H,2-4H2,1H3;1-3H
InChIKeyAZERXBTUAKURRL-UHFFFAOYSA-N
MW727.88 g/mol
LogP5.37
Rot. Bonds6

About 1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine

1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine (PubChem CID 157276742) has the molecular formula C36H54FN9O6 and a molecular weight of 727.88 g/mol. Its IUPAC name is 1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine.

Molecular Properties

Compound Name1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine
PubChem CID157276742
Molecular FormulaC36H54FN9O6
Molecular Weight727.88 g/mol
Exact Mass727.42
IUPAC Name1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine
SMILESCC(C)C1CCCN(c2ccc([N+](=O)[O-])nc2)C1.CC(O)C1CCCN(c2ccc(N)nc2)C1.CC1CC(O)CCN1.O=[N+]([O-])c1ccc(F)cn1
InChIInChI=1S/C13H19N3O2.C12H19N3O.C6H13NO.C5H3FN2O2/c1-10(2)11-4-3-7-15(9-11)12-5-6-13(14-8-12)16(17)18;1-9(16)10-3-2-6-15(8-10)11-4-5-12(13)14-7-11;1-5-4-6(8)2-3-7-5;6-4-1-2-5(7-3-4)8(9)10/h5-6,8,10-11H,3-4,7,9H2,1-2H3;4-5,7,9-10,16H,2-3,6,8H2,1H3,(H2,13,14);5-8H,2-4H2,1H3;1-3H
InChIKeyAZERXBTUAKURRL-UHFFFAOYSA-N
XLogP5.37
TPSA209.94 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.88
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine?
The IUPAC name of 1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine (CID 157276742) is 1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine.
What is the SMILES notation for 1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine?
The canonical SMILES for 1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine is CC(C)C1CCCN(c2ccc([N+](=O)[O-])nc2)C1.CC(O)C1CCCN(c2ccc(N)nc2)C1.CC1CC(O)CCN1.O=[N+]([O-])c1ccc(F)cn1.
What is the InChIKey of 1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine?
The InChIKey is AZERXBTUAKURRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.C12H19N3O.C6H13NO.C5H3FN2O2/c1-10(2)11-4-3-7-15(9-11)12-5-6-13(14-8-12)16(17)18;1-9(16)10-3-2-6-15(8-10)11-4-5-12(13)14-7-11;1-5-4-6(8)2-3-7-5;6-4-1-2-5(7-3-4)8(9)10/h5-6,8,10-11H,3-4,7,9H2,1-2H3;4-5,7,9-10,16H,2-3,6,8H2,1H3,(H2,13,14);5-8H,2-4H2,1H3;1-3H.
What are the key properties of 1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine?
1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine has a molecular weight of 727.88 g/mol, XLogP of 5.37, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-amino-3-pyridinyl)piperidin-3-yl]ethanol;5-fluoro-2-nitropyridine;2-methylpiperidin-4-ol;2-nitro-5-(3-propan-2-ylpiperidin-1-yl)pyridine is sourced from PubChem (CID 157276742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).