1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine

C39H63FN12O7 — CID 158331366

IUPAC1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine
SMILESCN(C)CC1(O)CCCN(c2ccc(N)nc2)C1.CN(C)CC1(O)CCCN(c2ccc([N+](=O)[O-])nc2)C1.CN(C)CC1(O)CCCNC1.O=[N+]([O-])c1ccc(F)cn1
InChIInChI=1S/C13H20N4O3.C13H22N4O.C8H18N2O.C5H3FN2O2/c1-15(2)9-13(18)6-3-7-16(10-13)11-4-5-12(14-8-11)17(19)20;1-16(2)9-13(18)6-3-7-17(10-13)11-4-5-12(14)15-8-11;1-10(2)7-8(11)4-3-5-9-6-8;6-4-1-2-5(7-3-4)8(9)10/h4-5,8,18H,3,6-7,9-10H2,1-2H3;4-5,8,18H,3,6-7,9-10H2,1-2H3,(H2,14,15);9,11H,3-7H2,1-2H3;1-3H
InChIKeyGQAYLBGJRWIBPS-UHFFFAOYSA-N
MW831.01 g/mol
LogP2.23
Rot. Bonds10

About 1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine

1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine (PubChem CID 158331366) has the molecular formula C39H63FN12O7 and a molecular weight of 831.01 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine
PubChem CID158331366
Molecular FormulaC39H63FN12O7
Molecular Weight831.01 g/mol
Exact Mass830.49
IUPAC Name1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine
SMILESCN(C)CC1(O)CCCN(c2ccc(N)nc2)C1.CN(C)CC1(O)CCCN(c2ccc([N+](=O)[O-])nc2)C1.CN(C)CC1(O)CCCNC1.O=[N+]([O-])c1ccc(F)cn1
InChIInChI=1S/C13H20N4O3.C13H22N4O.C8H18N2O.C5H3FN2O2/c1-15(2)9-13(18)6-3-7-16(10-13)11-4-5-12(14-8-11)17(19)20;1-16(2)9-13(18)6-3-7-17(10-13)11-4-5-12(14)15-8-11;1-10(2)7-8(11)4-3-5-9-6-8;6-4-1-2-5(7-3-4)8(9)10/h4-5,8,18H,3,6-7,9-10H2,1-2H3;4-5,8,18H,3,6-7,9-10H2,1-2H3,(H2,14,15);9,11H,3-7H2,1-2H3;1-3H
InChIKeyGQAYLBGJRWIBPS-UHFFFAOYSA-N
XLogP2.23
TPSA239.89 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.01
LogP ≤ 52.23
H-Bond Donors ≤ 55
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-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine with MolForge

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Related Compounds

2-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2,3-diamine;N-methyl-5-nitropyridin-2-amine;2-N-methyl-5-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2,5-diamine;2-N-methylpyridine-2,5-diamine
CID 161885958
3-[(4-Methylpiperazin-1-yl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol
CID 156163785
Ethane;3-(morpholin-4-ylmethyl)-1-(6-nitro-3-pyridinyl)piperidin-3-ol
CID 156652399
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
1-(6-Amino-3-pyridinyl)azepan-4-ol;azepan-4-ol;5-fluoro-2-nitropyridine;1-(6-nitro-3-pyridinyl)azepan-4-ol
CID 157368873
[1-(6-Amino-3-pyridinyl)-4-methylpiperidin-4-yl]methanol;5-fluoro-2-nitropyridine;[4-methyl-1-(6-nitro-3-pyridinyl)piperidin-4-yl]methanol;(4-methylpiperidin-4-yl)methanol
CID 157378056
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
1-(6-Amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;tert-butyl 5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine
CID 157501543
Tert-butyl 2-(2-hydroxypropan-2-yl)morpholine-4-carboxylate;tert-butyl 2-(2-methoxypropan-2-yl)morpholine-4-carboxylate;5-fluoro-2-nitropyridine;2-(2-methoxypropan-2-yl)morpholine;5-[2-(2-methoxypropan-2-yl)morpholin-4-yl]pyridin-2-amine;2-(2-methoxypropan-2-yl)-4-(6-nitro-3-pyridinyl)morpholine
CID 157839129
5-Methyl-2-nitropyridine;methyl-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;1-(6-nitro-3-pyridinyl)piperazine;piperazine
CID 157843879
5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride
CID 158089039
(3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol
CID 158317917

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine?
The IUPAC name of 1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine (CID 158331366) is 1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine is CN(C)CC1(O)CCCN(c2ccc(N)nc2)C1.CN(C)CC1(O)CCCN(c2ccc([N+](=O)[O-])nc2)C1.CN(C)CC1(O)CCCNC1.O=[N+]([O-])c1ccc(F)cn1.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine?
The InChIKey is GQAYLBGJRWIBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3.C13H22N4O.C8H18N2O.C5H3FN2O2/c1-15(2)9-13(18)6-3-7-16(10-13)11-4-5-12(14-8-11)17(19)20;1-16(2)9-13(18)6-3-7-17(10-13)11-4-5-12(14)15-8-11;1-10(2)7-8(11)4-3-5-9-6-8;6-4-1-2-5(7-3-4)8(9)10/h4-5,8,18H,3,6-7,9-10H2,1-2H3;4-5,8,18H,3,6-7,9-10H2,1-2H3,(H2,14,15);9,11H,3-7H2,1-2H3;1-3H.
What are the key properties of 1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine?
1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine has a molecular weight of 831.01 g/mol, XLogP of 2.23, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-3-[(dimethylamino)methyl]piperidin-3-ol;3-[(dimethylamino)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3-[(dimethylamino)methyl]piperidin-3-ol;5-fluoro-2-nitropyridine is sourced from PubChem (CID 158331366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).