1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol

C32H30N4O4 — CID 139199912

IUPAC1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol
SMILESC1COCCO1.OC(c1ccc(C(O)(c2ccccn2)c2ccccn2)cc1)(c1ccccn1)c1ccccn1
InChIInChI=1S/C28H22N4O2.C4H8O2/c33-27(23-9-1-5-17-29-23,24-10-2-6-18-30-24)21-13-15-22(16-14-21)28(34,25-11-3-7-19-31-25)26-12-4-8-20-32-26;1-2-6-4-3-5-1/h1-20,33-34H;1-4H2
InChIKeyDMNGCEFKHYOBJN-UHFFFAOYSA-N
MW534.62 g/mol
LogP3.87
Rot. Bonds6

About 1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol

1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol (PubChem CID 139199912) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol.

Molecular Properties

Compound Name1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol
PubChem CID139199912
Molecular FormulaC32H30N4O4
Molecular Weight534.62 g/mol
Exact Mass534.23
IUPAC Name1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol
SMILESC1COCCO1.OC(c1ccc(C(O)(c2ccccn2)c2ccccn2)cc1)(c1ccccn1)c1ccccn1
InChIInChI=1S/C28H22N4O2.C4H8O2/c33-27(23-9-1-5-17-29-23,24-10-2-6-18-30-24)21-13-15-22(16-14-21)28(34,25-11-3-7-19-31-25)26-12-4-8-20-32-26;1-2-6-4-3-5-1/h1-20,33-34H;1-4H2
InChIKeyDMNGCEFKHYOBJN-UHFFFAOYSA-N
XLogP3.87
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-Morpholino-2-phenyl-1,1-di(pyridin-3-yl)ethanol
CID 11710246
2-Morpholin-4-yl-1-phenyl-1-pyridin-2-ylethanol
CID 5303332
3-(4-Pyridin-2-yl-phenyl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 9838609
3-(4-Pyridin-3-yl-phenyl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 19425757
3-(4-Quinolin-3-yl-phenyl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 44331937
Pyrinoline
CID 3052765
3-(3-Methoxyquinuclidin-3-yl)-1-phenyl-1-(pyridin-2-yl)prop-2-yn-1-ol
CID 44406480
2-Morpholino-3-phenyl-1,1-di(pyridin-3-yl)propan-1-ol
CID 11653686
2-(4-Morpholinyl)-1-phenyl-1-(2-pyridinyl)-1-propanol
CID 332785
Phenyl-[7-[phenyl(pyridin-2-yl)methylidene]-2-bicyclo[2.2.1]hept-2-enyl]-pyridin-2-ylmethanol
CID 44424920
Di(2-pyridyl)phenylmethanol
CID 13976522
2,6-Bis[bis(2-pyridyl)hydroxymethyl]pyridine
CID 90820104

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol?
The IUPAC name of 1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol (CID 139199912) is 1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol.
What is the SMILES notation for 1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol?
The canonical SMILES for 1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol is C1COCCO1.OC(c1ccc(C(O)(c2ccccn2)c2ccccn2)cc1)(c1ccccn1)c1ccccn1.
What is the InChIKey of 1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol?
The InChIKey is DMNGCEFKHYOBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2.C4H8O2/c33-27(23-9-1-5-17-29-23,24-10-2-6-18-30-24)21-13-15-22(16-14-21)28(34,25-11-3-7-19-31-25)26-12-4-8-20-32-26;1-2-6-4-3-5-1/h1-20,33-34H;1-4H2.
What are the key properties of 1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol?
1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol has a molecular weight of 534.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;[4-[hydroxy(dipyridin-2-yl)methyl]phenyl]-dipyridin-2-ylmethanol is sourced from PubChem (CID 139199912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).