1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol

C26H38BBrN4O4 — CID 159465360

IUPAC1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol
SMILESCC1(C)OB(c2ccc(N3CCC(O)CC3)nc2)OC1(C)C.OC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H25BN2O3.C10H13BrN2O/c1-15(2)16(3,4)22-17(21-15)12-5-6-14(18-11-12)19-9-7-13(20)8-10-19;11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13/h5-6,11,13,20H,7-10H2,1-4H3;1-2,7,9,14H,3-6H2
InChIKeyLVCMQTOQPULHQZ-UHFFFAOYSA-N
MW561.33 g/mol
LogP3.15
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol

1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol (PubChem CID 159465360) has the molecular formula C26H38BBrN4O4 and a molecular weight of 561.33 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol
PubChem CID159465360
Molecular FormulaC26H38BBrN4O4
Molecular Weight561.33 g/mol
Exact Mass560.22
IUPAC Name1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol
SMILESCC1(C)OB(c2ccc(N3CCC(O)CC3)nc2)OC1(C)C.OC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H25BN2O3.C10H13BrN2O/c1-15(2)16(3,4)22-17(21-15)12-5-6-14(18-11-12)19-9-7-13(20)8-10-19;11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13/h5-6,11,13,20H,7-10H2,1-4H3;1-2,7,9,14H,3-6H2
InChIKeyLVCMQTOQPULHQZ-UHFFFAOYSA-N
XLogP3.15
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol with MolForge

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Related Compounds

1-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperidin-4-ol
CID 67283454
1-(5-Bromo-2-pyridinyl)piperidin-4-ol;[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-trimethylsilane
CID 67871907
Ethane;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol
CID 145694484
3-Bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 157180624
CID 157985432
CID 157985432
4-(5-Bromo-2-pyridinyl)morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158231462
1-(5-Bromo-2-pyridinyl)piperidin-4-ol;2,5-dibromopyridine;piperidin-4-ol
CID 158714739
4-bromo-N,N-dimethylpyridin-2-amine;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158717420
5-Bromopyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 159074433
Tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 159138615
5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate
CID 159413198
2-Bromo-5-fluoropyridine;1-(5-fluoro-2-pyridinyl)piperidin-4-ol;methane;piperidin-4-ol
CID 159436859

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol (CID 159465360) is 1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol is CC1(C)OB(c2ccc(N3CCC(O)CC3)nc2)OC1(C)C.OC1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol?
The InChIKey is LVCMQTOQPULHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O3.C10H13BrN2O/c1-15(2)16(3,4)22-17(21-15)12-5-6-14(18-11-12)19-9-7-13(20)8-10-19;11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13/h5-6,11,13,20H,7-10H2,1-4H3;1-2,7,9,14H,3-6H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol?
1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol has a molecular weight of 561.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 159465360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).