cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride

C54H68ClN5O12 — CID 158154663

IUPACcyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride
SMILESCc1ncccc1C(=O)N1CCCC[C@H]1CO.Cc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc(O)c1C=O.Cc1ncccc1C(=O)O.Cl.O=Cc1c(O)cccc1O.OCC1CCCCC1
InChIInChI=1S/C20H22N2O4.C13H18N2O2.C7H7NO2.C7H6O3.C7H14O.ClH/c1-14-16(7-5-10-21-14)20(25)22-11-3-2-6-15(22)13-26-19-9-4-8-18(24)17(19)12-23;1-10-12(6-4-7-14-10)13(17)15-8-3-2-5-11(15)9-16;1-5-6(7(9)10)3-2-4-8-5;8-4-5-6(9)2-1-3-7(5)10;8-6-7-4-2-1-3-5-7;/h4-5,7-10,12,15,24H,2-3,6,11,13H2,1H3;4,6-7,11,16H,2-3,5,8-9H2,1H3;2-4H,1H3,(H,9,10);1-4,9-10H;7-8H,1-6H2;1H/t15-;11-;;;;/m00..../s1
InChIKeyHFJNNXXVADOWIP-QNRHTINNSA-N
MW1014.61 g/mol
LogP8.34
Rot. Bonds10

About cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride

cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 158154663) has the molecular formula C54H68ClN5O12 and a molecular weight of 1014.61 g/mol. Its IUPAC name is cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namecyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride
PubChem CID158154663
Molecular FormulaC54H68ClN5O12
Molecular Weight1014.61 g/mol
Exact Mass1013.46
IUPAC Namecyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride
SMILESCc1ncccc1C(=O)N1CCCC[C@H]1CO.Cc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc(O)c1C=O.Cc1ncccc1C(=O)O.Cl.O=Cc1c(O)cccc1O.OCC1CCCCC1
InChIInChI=1S/C20H22N2O4.C13H18N2O2.C7H7NO2.C7H6O3.C7H14O.ClH/c1-14-16(7-5-10-21-14)20(25)22-11-3-2-6-15(22)13-26-19-9-4-8-18(24)17(19)12-23;1-10-12(6-4-7-14-10)13(17)15-8-3-2-5-11(15)9-16;1-5-6(7(9)10)3-2-4-8-5;8-4-5-6(9)2-1-3-7(5)10;8-6-7-4-2-1-3-5-7;/h4-5,7-10,12,15,24H,2-3,6,11,13H2,1H3;4,6-7,11,16H,2-3,5,8-9H2,1H3;2-4H,1H3,(H,9,10);1-4,9-10H;7-8H,1-6H2;1H/t15-;11-;;;;/m00..../s1
InChIKeyHFJNNXXVADOWIP-QNRHTINNSA-N
XLogP8.34
TPSA261.11 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001014.61
LogP ≤ 58.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;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]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride (CID 158154663) is cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride is Cc1ncccc1C(=O)N1CCCC[C@H]1CO.Cc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc(O)c1C=O.Cc1ncccc1C(=O)O.Cl.O=Cc1c(O)cccc1O.OCC1CCCCC1.
What is the InChIKey of cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride?
The InChIKey is HFJNNXXVADOWIP-QNRHTINNSA-N. The full InChI is InChI=1S/C20H22N2O4.C13H18N2O2.C7H7NO2.C7H6O3.C7H14O.ClH/c1-14-16(7-5-10-21-14)20(25)22-11-3-2-6-15(22)13-26-19-9-4-8-18(24)17(19)12-23;1-10-12(6-4-7-14-10)13(17)15-8-3-2-5-11(15)9-16;1-5-6(7(9)10)3-2-4-8-5;8-4-5-6(9)2-1-3-7(5)10;8-6-7-4-2-1-3-5-7;/h4-5,7-10,12,15,24H,2-3,6,11,13H2,1H3;4,6-7,11,16H,2-3,5,8-9H2,1H3;2-4H,1H3,(H,9,10);1-4,9-10H;7-8H,1-6H2;1H/t15-;11-;;;;/m00..../s1.
What are the key properties of cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride?
cyclohexylmethanol;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1014.61 g/mol, XLogP of 8.34, 10 rotatable bonds, 6 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]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;2-methylpyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 158154663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).