1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine

C48H77FN10O10 — CID 157472573

IUPAC1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine
SMILESCC1CCC(C)(O)CN1.CC1CCC(C)(O)CN1C(=O)OC(C)(C)C.CC1CCC(C)(O)CN1c1ccc(N)nc1.CC1CCC(C)(O)CN1c1ccc([N+](=O)[O-])nc1.O=[N+]([O-])c1ccc(F)cn1
InChIInChI=1S/C12H17N3O3.C12H19N3O.C12H23NO3.C7H15NO.C5H3FN2O2/c1-9-5-6-12(2,16)8-14(9)10-3-4-11(13-7-10)15(17)18;1-9-5-6-12(2,16)8-15(9)10-3-4-11(13)14-7-10;1-9-6-7-12(5,15)8-13(9)10(14)16-11(2,3)4;1-6-3-4-7(2,9)5-8-6;6-4-1-2-5(7-3-4)8(9)10/h3-4,7,9,16H,5-6,8H2,1-2H3;3-4,7,9,16H,5-6,8H2,1-2H3,(H2,13,14);9,15H,6-8H2,1-5H3;6,8-9H,3-5H2,1-2H3;1-3H
InChIKeyBVFGQGBIBARCRQ-UHFFFAOYSA-N
MW973.20 g/mol
LogP6.93
Rot. Bonds4

About 1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine

1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine (PubChem CID 157472573) has the molecular formula C48H77FN10O10 and a molecular weight of 973.20 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine
PubChem CID157472573
Molecular FormulaC48H77FN10O10
Molecular Weight973.20 g/mol
Exact Mass972.58
IUPAC Name1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine
SMILESCC1CCC(C)(O)CN1.CC1CCC(C)(O)CN1C(=O)OC(C)(C)C.CC1CCC(C)(O)CN1c1ccc(N)nc1.CC1CCC(C)(O)CN1c1ccc([N+](=O)[O-])nc1.O=[N+]([O-])c1ccc(F)cn1
InChIInChI=1S/C12H17N3O3.C12H19N3O.C12H23NO3.C7H15NO.C5H3FN2O2/c1-9-5-6-12(2,16)8-14(9)10-3-4-11(13-7-10)15(17)18;1-9-5-6-12(2,16)8-15(9)10-3-4-11(13)14-7-10;1-9-6-7-12(5,15)8-13(9)10(14)16-11(2,3)4;1-6-3-4-7(2,9)5-8-6;6-4-1-2-5(7-3-4)8(9)10/h3-4,7,9,16H,5-6,8H2,1-2H3;3-4,7,9,16H,5-6,8H2,1-2H3,(H2,13,14);9,15H,6-8H2,1-5H3;6,8-9H,3-5H2,1-2H3;1-3H
InChIKeyBVFGQGBIBARCRQ-UHFFFAOYSA-N
XLogP6.93
TPSA279.94 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500973.20
LogP ≤ 56.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine?
The IUPAC name of 1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine (CID 157472573) is 1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine is CC1CCC(C)(O)CN1.CC1CCC(C)(O)CN1C(=O)OC(C)(C)C.CC1CCC(C)(O)CN1c1ccc(N)nc1.CC1CCC(C)(O)CN1c1ccc([N+](=O)[O-])nc1.O=[N+]([O-])c1ccc(F)cn1.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine?
The InChIKey is BVFGQGBIBARCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.C12H19N3O.C12H23NO3.C7H15NO.C5H3FN2O2/c1-9-5-6-12(2,16)8-14(9)10-3-4-11(13-7-10)15(17)18;1-9-5-6-12(2,16)8-15(9)10-3-4-11(13)14-7-10;1-9-6-7-12(5,15)8-13(9)10(14)16-11(2,3)4;1-6-3-4-7(2,9)5-8-6;6-4-1-2-5(7-3-4)8(9)10/h3-4,7,9,16H,5-6,8H2,1-2H3;3-4,7,9,16H,5-6,8H2,1-2H3,(H2,13,14);9,15H,6-8H2,1-5H3;6,8-9H,3-5H2,1-2H3;1-3H.
What are the key properties of 1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine?
1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine has a molecular weight of 973.20 g/mol, XLogP of 6.93, 4 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine is sourced from PubChem (CID 157472573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).