(5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone

C34H39BrN4O4 — CID 70981153

IUPAC(5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone
SMILESCC1(C)CC(O)CCN1C(=O)c1ccc(Br)cn1.CC1(C)CC(O)CCN1C(=O)c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C21H22N2O2.C13H17BrN2O2/c1-21(2)14-18(24)12-13-23(21)20(25)19-11-10-17(15-22-19)9-8-16-6-4-3-5-7-16;1-13(2)7-10(17)5-6-16(13)12(18)11-4-3-9(14)8-15-11/h3-7,10-11,15,18,24H,12-14H2,1-2H3;3-4,8,10,17H,5-7H2,1-2H3
InChIKeyUQIVORLEIRGIFG-UHFFFAOYSA-N
MW647.61 g/mol
LogP5.08
Rot. Bonds2

About (5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone

(5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone (PubChem CID 70981153) has the molecular formula C34H39BrN4O4 and a molecular weight of 647.61 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone
PubChem CID70981153
Molecular FormulaC34H39BrN4O4
Molecular Weight647.61 g/mol
Exact Mass646.22
IUPAC Name(5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone
SMILESCC1(C)CC(O)CCN1C(=O)c1ccc(Br)cn1.CC1(C)CC(O)CCN1C(=O)c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C21H22N2O2.C13H17BrN2O2/c1-21(2)14-18(24)12-13-23(21)20(25)19-11-10-17(15-22-19)9-8-16-6-4-3-5-7-16;1-13(2)7-10(17)5-6-16(13)12(18)11-4-3-9(14)8-15-11/h3-7,10-11,15,18,24H,12-14H2,1-2H3;3-4,8,10,17H,5-7H2,1-2H3
InChIKeyUQIVORLEIRGIFG-UHFFFAOYSA-N
XLogP5.08
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone?
The IUPAC name of (5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone (CID 70981153) is (5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone.
What is the SMILES notation for (5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone?
The canonical SMILES for (5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone is CC1(C)CC(O)CCN1C(=O)c1ccc(Br)cn1.CC1(C)CC(O)CCN1C(=O)c1ccc(C#Cc2ccccc2)cn1.
What is the InChIKey of (5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone?
The InChIKey is UQIVORLEIRGIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2.C13H17BrN2O2/c1-21(2)14-18(24)12-13-23(21)20(25)19-11-10-17(15-22-19)9-8-16-6-4-3-5-7-16;1-13(2)7-10(17)5-6-16(13)12(18)11-4-3-9(14)8-15-11/h3-7,10-11,15,18,24H,12-14H2,1-2H3;3-4,8,10,17H,5-7H2,1-2H3.
What are the key properties of (5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone?
(5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone has a molecular weight of 647.61 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone is sourced from PubChem (CID 70981153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).