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

C54H71ClN6O12 — CID 158505624

IUPAC2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride
SMILESC.Cc1ccc(C(=O)N2CCCC[C@H]2CO)cn1.Cc1ccc(C(=O)N2CCCC[C@H]2COc2cccc(O)c2C=O)cn1.Cc1ccc(C(=O)O)cn1.Cl.O=Cc1c(O)cccc1O.OC[C@@H]1CCCCN1
InChIInChI=1S/C20H22N2O4.C13H18N2O2.C7H7NO2.C7H6O3.C6H13NO.CH4.ClH/c1-14-8-9-15(11-21-14)20(25)22-10-3-2-5-16(22)13-26-19-7-4-6-18(24)17(19)12-23;1-10-5-6-11(8-14-10)13(17)15-7-3-2-4-12(15)9-16;1-5-2-3-6(4-8-5)7(9)10;8-4-5-6(9)2-1-3-7(5)10;8-5-6-3-1-2-4-7-6;;/h4,6-9,11-12,16,24H,2-3,5,10,13H2,1H3;5-6,8,12,16H,2-4,7,9H2,1H3;2-4H,1H3,(H,9,10);1-4,9-10H;6-8H,1-5H2;1H4;1H/t16-;12-;;;6-;;/m00..0../s1
InChIKeyHBASFOJGBFJNBT-HNZHXYGASA-N
MW1031.64 g/mol
LogP7.54
Rot. Bonds10

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

2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride (PubChem CID 158505624) has the molecular formula C54H71ClN6O12 and a molecular weight of 1031.64 g/mol. Its IUPAC name is 2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride
PubChem CID158505624
Molecular FormulaC54H71ClN6O12
Molecular Weight1031.64 g/mol
Exact Mass1030.48
IUPAC Name2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride
SMILESC.Cc1ccc(C(=O)N2CCCC[C@H]2CO)cn1.Cc1ccc(C(=O)N2CCCC[C@H]2COc2cccc(O)c2C=O)cn1.Cc1ccc(C(=O)O)cn1.Cl.O=Cc1c(O)cccc1O.OC[C@@H]1CCCCN1
InChIInChI=1S/C20H22N2O4.C13H18N2O2.C7H7NO2.C7H6O3.C6H13NO.CH4.ClH/c1-14-8-9-15(11-21-14)20(25)22-10-3-2-5-16(22)13-26-19-7-4-6-18(24)17(19)12-23;1-10-5-6-11(8-14-10)13(17)15-7-3-2-4-12(15)9-16;1-5-2-3-6(4-8-5)7(9)10;8-4-5-6(9)2-1-3-7(5)10;8-5-6-3-1-2-4-7-6;;/h4,6-9,11-12,16,24H,2-3,5,10,13H2,1H3;5-6,8,12,16H,2-4,7,9H2,1H3;2-4H,1H3,(H,9,10);1-4,9-10H;6-8H,1-5H2;1H4;1H/t16-;12-;;;6-;;/m00..0../s1
InChIKeyHBASFOJGBFJNBT-HNZHXYGASA-N
XLogP7.54
TPSA273.14 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.64
LogP ≤ 57.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride?
The IUPAC name of 2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride (CID 158505624) is 2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for 2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride?
The canonical SMILES for 2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride is C.Cc1ccc(C(=O)N2CCCC[C@H]2CO)cn1.Cc1ccc(C(=O)N2CCCC[C@H]2COc2cccc(O)c2C=O)cn1.Cc1ccc(C(=O)O)cn1.Cl.O=Cc1c(O)cccc1O.OC[C@@H]1CCCCN1.
What is the InChIKey of 2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride?
The InChIKey is HBASFOJGBFJNBT-HNZHXYGASA-N. The full InChI is InChI=1S/C20H22N2O4.C13H18N2O2.C7H7NO2.C7H6O3.C6H13NO.CH4.ClH/c1-14-8-9-15(11-21-14)20(25)22-10-3-2-5-16(22)13-26-19-7-4-6-18(24)17(19)12-23;1-10-5-6-11(8-14-10)13(17)15-7-3-2-4-12(15)9-16;1-5-2-3-6(4-8-5)7(9)10;8-4-5-6(9)2-1-3-7(5)10;8-5-6-3-1-2-4-7-6;;/h4,6-9,11-12,16,24H,2-3,5,10,13H2,1H3;5-6,8,12,16H,2-4,7,9H2,1H3;2-4H,1H3,(H,9,10);1-4,9-10H;6-8H,1-5H2;1H4;1H/t16-;12-;;;6-;;/m00..0../s1.
What are the key properties of 2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride?
2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride has a molecular weight of 1031.64 g/mol, XLogP of 7.54, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;6-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 158505624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).