cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one

C17H16N2O3 — CID 11289452

IUPACcis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one
SMILESO=C1CC[C@H](C(=O)c2ccncc2)[C@@](O)(c2ccncc2)C1
InChIInChI=1S/C17H16N2O3/c20-14-1-2-15(16(21)12-3-7-18-8-4-12)17(22,11-14)13-5-9-19-10-6-13/h3-10,15,22H,1-2,11H2/t15-,17+/m1/s1
InChIKeyISRGQFLHXCDGCA-WBVHZDCISA-N
MW296.33 g/mol
LogP1.92
Rot. Bonds3

About cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one

cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one (PubChem CID 11289452) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one
PubChem CID11289452
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namecis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one
SMILESO=C1CC[C@H](C(=O)c2ccncc2)[C@@](O)(c2ccncc2)C1
InChIInChI=1S/C17H16N2O3/c20-14-1-2-15(16(21)12-3-7-18-8-4-12)17(22,11-14)13-5-9-19-10-6-13/h3-10,15,22H,1-2,11H2/t15-,17+/m1/s1
InChIKeyISRGQFLHXCDGCA-WBVHZDCISA-N
XLogP1.92
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Pyridin-4-yl)benzoic acid
CID 12130775
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
3-hydroxy-2-(pyridin-4-yl)-1H-inden-1-one
CID 666159
2-(1-{[(pyridin-4-yl)methyl]amino}ethylidene)-2,3-dihydro-1H-indene-1,3-dione
CID 135401672
2-{[(4-pyridinylmethyl)amino]methylene}-1H-indene-1,3(2H)-dione
CID 135411301
2-[(Pyridin-3-ylmethylamino)methylidene]indene-1,3-dione
CID 135426530
2-[5-[[4-(Hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 118740009
3-Phenylpyridine-4-carboxylic acid hydrochloride
CID 138991288
2,2-Difluoro-3-hydroxy-1-phenyl-3-pyridin-4-ylpropan-1-one
CID 164671792
2-[4-(Pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
CID 2812474
N-[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]pyridine-4-carbothioamide
CID 156021316
2-(Isonicotinoyl)benzoic acid
CID 10331312

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one?
The IUPAC name of cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one (CID 11289452) is cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one.
What is the SMILES notation for cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one?
The canonical SMILES for cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one is O=C1CC[C@H](C(=O)c2ccncc2)[C@@](O)(c2ccncc2)C1.
What is the InChIKey of cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one?
The InChIKey is ISRGQFLHXCDGCA-WBVHZDCISA-N. The full InChI is InChI=1S/C17H16N2O3/c20-14-1-2-15(16(21)12-3-7-18-8-4-12)17(22,11-14)13-5-9-19-10-6-13/h3-10,15,22H,1-2,11H2/t15-,17+/m1/s1.
What are the key properties of cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one?
cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one has a molecular weight of 296.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-hydroxy-4-(pyridine-4-carbonyl)-3-pyridin-4-ylcyclohexan-1-one is sourced from PubChem (CID 11289452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).