[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

C36H54FN9O7 — CID 157378056

IUPAC[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
SMILESCC1(CO)CCN(c2ccc(N)nc2)CC1.CC1(CO)CCN(c2ccc([N+](=O)[O-])nc2)CC1.CC1(CO)CCNCC1.O=[N+]([O-])c1ccc(F)cn1
InChIInChI=1S/C12H17N3O3.C12H19N3O.C7H15NO.C5H3FN2O2/c1-12(9-16)4-6-14(7-5-12)10-2-3-11(13-8-10)15(17)18;1-12(9-16)4-6-15(7-5-12)10-2-3-11(13)14-8-10;1-7(6-9)2-4-8-5-3-7;6-4-1-2-5(7-3-4)8(9)10/h2-3,8,16H,4-7,9H2,1H3;2-3,8,16H,4-7,9H2,1H3,(H2,13,14);8-9H,2-6H2,1H3;1-3H
InChIKeyBKNVXZHPTUWEHS-UHFFFAOYSA-N
MW743.88 g/mol
LogP4.35
Rot. Bonds7

About [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

[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 (PubChem CID 157378056) has the molecular formula C36H54FN9O7 and a molecular weight of 743.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157378056
Molecular FormulaC36H54FN9O7
Molecular Weight743.88 g/mol
Exact Mass743.41
IUPAC Name[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
SMILESCC1(CO)CCN(c2ccc(N)nc2)CC1.CC1(CO)CCN(c2ccc([N+](=O)[O-])nc2)CC1.CC1(CO)CCNCC1.O=[N+]([O-])c1ccc(F)cn1
InChIInChI=1S/C12H17N3O3.C12H19N3O.C7H15NO.C5H3FN2O2/c1-12(9-16)4-6-14(7-5-12)10-2-3-11(13-8-10)15(17)18;1-12(9-16)4-6-15(7-5-12)10-2-3-11(13)14-8-10;1-7(6-9)2-4-8-5-3-7;6-4-1-2-5(7-3-4)8(9)10/h2-3,8,16H,4-7,9H2,1H3;2-3,8,16H,4-7,9H2,1H3,(H2,13,14);8-9H,2-6H2,1H3;1-3H
InChIKeyBKNVXZHPTUWEHS-UHFFFAOYSA-N
XLogP4.35
TPSA230.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.88
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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-(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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(CO)CCN(c2ccc(N)nc2)CC1.CC1(CO)CCN(c2ccc([N+](=O)[O-])nc2)CC1.CC1(CO)CCNCC1.O=[N+]([O-])c1ccc(F)cn1.
What is the InChIKey of [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?
The InChIKey is BKNVXZHPTUWEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.C12H19N3O.C7H15NO.C5H3FN2O2/c1-12(9-16)4-6-14(7-5-12)10-2-3-11(13-8-10)15(17)18;1-12(9-16)4-6-15(7-5-12)10-2-3-11(13)14-8-10;1-7(6-9)2-4-8-5-3-7;6-4-1-2-5(7-3-4)8(9)10/h2-3,8,16H,4-7,9H2,1H3;2-3,8,16H,4-7,9H2,1H3,(H2,13,14);8-9H,2-6H2,1H3;1-3H.
What are the key properties of [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?
[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 has a molecular weight of 743.88 g/mol, XLogP of 4.35, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157378056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).