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;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride

C54H71ClN6O12 — CID 161208451

IUPAC2,6-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;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride
SMILESC.Cc1ncccc1C(=O)N1CCCC[C@H]1CO.Cc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc(O)c1C=O.Cc1ncccc1C(=O)O.Cl.O=Cc1c(O)cccc1O.OC[C@@H]1CCCCN1
InChIInChI=1S/C20H22N2O4.C13H18N2O2.C7H7NO2.C7H6O3.C6H13NO.CH4.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;8-5-6-3-1-2-4-7-6;;/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;6-8H,1-5H2;1H4;1H/t15-;11-;;;6-;;/m00..0../s1
InChIKeyLSYLMZMBOLAZII-JRLSUUKASA-N
MW1031.64 g/mol
LogP7.54
Rot. Bonds10

About 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;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride

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;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride (PubChem CID 161208451) 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]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name2,6-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;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride
PubChem CID161208451
Molecular FormulaC54H71ClN6O12
Molecular Weight1031.64 g/mol
Exact Mass1030.48
IUPAC Name2,6-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;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride
SMILESC.Cc1ncccc1C(=O)N1CCCC[C@H]1CO.Cc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc(O)c1C=O.Cc1ncccc1C(=O)O.Cl.O=Cc1c(O)cccc1O.OC[C@@H]1CCCCN1
InChIInChI=1S/C20H22N2O4.C13H18N2O2.C7H7NO2.C7H6O3.C6H13NO.CH4.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;8-5-6-3-1-2-4-7-6;;/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;6-8H,1-5H2;1H4;1H/t15-;11-;;;6-;;/m00..0../s1
InChIKeyLSYLMZMBOLAZII-JRLSUUKASA-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]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride with MolForge

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Related Compounds

Osivelotor
CID 146567655
[2-(2-hydroxyethyl)-3-pyridinyl]-[(3S)-3-[(3-hydroxy-2-methylphenoxy)methyl]morpholin-4-yl]methanone
CID 167530878
2,6-Bis(3-{bis[(pyridin-2-yl)methyl]amino}propoxy)benzoic acid
CID 15829197
1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 91462519
Ethyl 3-[[4-(2-aminoethoxy)-2-hydroxybenzoyl]amino]-3-pyridin-3-ylpropanoate
CID 59103869
Ethyl 3-[[4-(2-aminoethoxy)-2-hydroxybenzoyl]amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 69965618
CID 86295707
CID 86295707
(S)-2-hydroxy-6-((1-(6-methylnicotinoyl)piperidin-2-yl)methoxy)benzaldehyde
CID 86295709
(S)-2-hydroxy-6-((1-(2-methylnicotinoyl)piperidin-2-yl)methoxy)benzaldehyde
CID 86295710
[2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
CID 90215053
2-Hydroxy-6-[[1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 118953502
2-Hydroxy-6-[[1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 118953503

Frequently Asked Questions

What is the IUPAC name of 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;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride?
The IUPAC name of 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;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride (CID 161208451) is 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;methane;2-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]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride?
The canonical SMILES for 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;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride is C.Cc1ncccc1C(=O)N1CCCC[C@H]1CO.Cc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc(O)c1C=O.Cc1ncccc1C(=O)O.Cl.O=Cc1c(O)cccc1O.OC[C@@H]1CCCCN1.
What is the InChIKey of 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;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride?
The InChIKey is LSYLMZMBOLAZII-JRLSUUKASA-N. The full InChI is InChI=1S/C20H22N2O4.C13H18N2O2.C7H7NO2.C7H6O3.C6H13NO.CH4.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;8-5-6-3-1-2-4-7-6;;/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;6-8H,1-5H2;1H4;1H/t15-;11-;;;6-;;/m00..0../s1.
What are the key properties of 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;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride?
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;methane;2-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]-(2-methyl-3-pyridinyl)methanone;2-hydroxy-6-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde;methane;2-methylpyridine-3-carboxylic acid;[(2S)-piperidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 161208451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).