cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride

C51H61Cl2N5O11 — CID 158419296

IUPACcyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1cccnc1.O=C(c1cccnc1)N1CCCC[C@H]1CO.O=Cc1c(O)cccc1O.O=Cc1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1.OCC1CCCCC1
InChIInChI=1S/C19H20N2O4.C12H16N2O2.C7H6O3.C7H14O.C6H4ClNO.ClH/c22-12-16-17(23)7-3-8-18(16)25-13-15-6-1-2-10-21(15)19(24)14-5-4-9-20-11-14;15-9-11-5-1-2-7-14(11)12(16)10-4-3-6-13-8-10;8-4-5-6(9)2-1-3-7(5)10;8-6-7-4-2-1-3-5-7;7-6(9)5-2-1-3-8-4-5;/h3-5,7-9,11-12,15,23H,1-2,6,10,13H2;3-4,6,8,11,15H,1-2,5,7,9H2;1-4,9-10H;7-8H,1-6H2;1-4H;1H/t15-;11-;;;;/m00..../s1
InChIKeyNOAWUHNIGCSFJT-QNRHTINNSA-N
MW990.98 g/mol
LogP8.09
Rot. Bonds10

About cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride

cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride (PubChem CID 158419296) has the molecular formula C51H61Cl2N5O11 and a molecular weight of 990.98 g/mol. Its IUPAC name is cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Namecyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride
PubChem CID158419296
Molecular FormulaC51H61Cl2N5O11
Molecular Weight990.98 g/mol
Exact Mass989.37
IUPAC Namecyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1cccnc1.O=C(c1cccnc1)N1CCCC[C@H]1CO.O=Cc1c(O)cccc1O.O=Cc1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1.OCC1CCCCC1
InChIInChI=1S/C19H20N2O4.C12H16N2O2.C7H6O3.C7H14O.C6H4ClNO.ClH/c22-12-16-17(23)7-3-8-18(16)25-13-15-6-1-2-10-21(15)19(24)14-5-4-9-20-11-14;15-9-11-5-1-2-7-14(11)12(16)10-4-3-6-13-8-10;8-4-5-6(9)2-1-3-7(5)10;8-6-7-4-2-1-3-5-7;7-6(9)5-2-1-3-8-4-5;/h3-5,7-9,11-12,15,23H,1-2,6,10,13H2;3-4,6,8,11,15H,1-2,5,7,9H2;1-4,9-10H;7-8H,1-6H2;1-4H;1H/t15-;11-;;;;/m00..../s1
InChIKeyNOAWUHNIGCSFJT-QNRHTINNSA-N
XLogP8.09
TPSA240.88 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.98
LogP ≤ 58.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride?
The IUPAC name of cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride (CID 158419296) is cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride.
What is the SMILES notation for cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride?
The canonical SMILES for cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride is Cl.O=C(Cl)c1cccnc1.O=C(c1cccnc1)N1CCCC[C@H]1CO.O=Cc1c(O)cccc1O.O=Cc1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1.OCC1CCCCC1.
What is the InChIKey of cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride?
The InChIKey is NOAWUHNIGCSFJT-QNRHTINNSA-N. The full InChI is InChI=1S/C19H20N2O4.C12H16N2O2.C7H6O3.C7H14O.C6H4ClNO.ClH/c22-12-16-17(23)7-3-8-18(16)25-13-15-6-1-2-10-21(15)19(24)14-5-4-9-20-11-14;15-9-11-5-1-2-7-14(11)12(16)10-4-3-6-13-8-10;8-4-5-6(9)2-1-3-7(5)10;8-6-7-4-2-1-3-5-7;7-6(9)5-2-1-3-8-4-5;/h3-5,7-9,11-12,15,23H,1-2,6,10,13H2;3-4,6,8,11,15H,1-2,5,7,9H2;1-4,9-10H;7-8H,1-6H2;1-4H;1H/t15-;11-;;;;/m00..../s1.
What are the key properties of cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride?
cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride has a molecular weight of 990.98 g/mol, XLogP of 8.09, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone;2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;pyridine-3-carbonyl chloride;hydrochloride is sourced from PubChem (CID 158419296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).