1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol

C31H46ClN9O7 — CID 159457958

IUPAC1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol
SMILESC.Nc1ccc(N2CCC(O)CC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(N2CCC(O)CC2)nc1.OC1CCNCC1
InChIInChI=1S/C10H13N3O3.C10H15N3O.C5H3ClN2O2.C5H11NO.CH4/c14-9-3-5-12(6-4-9)10-2-1-8(7-11-10)13(15)16;11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13;6-5-2-1-4(3-7-5)8(9)10;7-5-1-3-6-4-2-5;/h1-2,7,9,14H,3-6H2;1-2,7,9,14H,3-6,11H2;1-3H;5-7H,1-4H2;1H4
InChIKeyLUFLAGINDCTGSE-UHFFFAOYSA-N
MW692.22 g/mol
LogP3.59
Rot. Bonds4

About 1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol

1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol (PubChem CID 159457958) has the molecular formula C31H46ClN9O7 and a molecular weight of 692.22 g/mol. Its IUPAC name is 1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol.

Molecular Properties

Compound Name1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol
PubChem CID159457958
Molecular FormulaC31H46ClN9O7
Molecular Weight692.22 g/mol
Exact Mass691.32
IUPAC Name1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol
SMILESC.Nc1ccc(N2CCC(O)CC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(N2CCC(O)CC2)nc1.OC1CCNCC1
InChIInChI=1S/C10H13N3O3.C10H15N3O.C5H3ClN2O2.C5H11NO.CH4/c14-9-3-5-12(6-4-9)10-2-1-8(7-11-10)13(15)16;11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13;6-5-2-1-4(3-7-5)8(9)10;7-5-1-3-6-4-2-5;/h1-2,7,9,14H,3-6H2;1-2,7,9,14H,3-6,11H2;1-3H;5-7H,1-4H2;1H4
InChIKeyLUFLAGINDCTGSE-UHFFFAOYSA-N
XLogP3.59
TPSA230.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.22
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol?
The IUPAC name of 1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol (CID 159457958) is 1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol.
What is the SMILES notation for 1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol?
The canonical SMILES for 1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol is C.Nc1ccc(N2CCC(O)CC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(N2CCC(O)CC2)nc1.OC1CCNCC1.
What is the InChIKey of 1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol?
The InChIKey is LUFLAGINDCTGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3.C10H15N3O.C5H3ClN2O2.C5H11NO.CH4/c14-9-3-5-12(6-4-9)10-2-1-8(7-11-10)13(15)16;11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13;6-5-2-1-4(3-7-5)8(9)10;7-5-1-3-6-4-2-5;/h1-2,7,9,14H,3-6H2;1-2,7,9,14H,3-6,11H2;1-3H;5-7H,1-4H2;1H4.
What are the key properties of 1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol?
1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol has a molecular weight of 692.22 g/mol, XLogP of 3.59, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol is sourced from PubChem (CID 159457958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).