2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride

C85H109Cl4N9O25 — CID 159410533

IUPAC2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride
SMILESC=CC.C=Cc1ncccc1C(=O)OC.COC(=O)c1cccnc1Cl.COCCc1ncccc1C(=O)N1CCOC[C@H]1CO.COCCc1ncccc1C(=O)N1CCOC[C@H]1COc1cccc(O)c1C=O.COCCc1ncccc1C(=O)O.COCCc1ncccc1C(=O)OC.Cl.Cl.Cl.O=Cc1c(O)cccc1O.OC[C@@H]1COCCN1
InChIInChI=1S/C21H24N2O6.C14H20N2O4.C10H13NO3.C9H11NO3.C9H9NO2.C7H6ClNO2.C7H6O3.C5H11NO2.C3H6.3ClH/c1-27-10-7-18-16(4-3-8-22-18)21(26)23-9-11-28-13-15(23)14-29-20-6-2-5-19(25)17(20)12-24;1-19-7-4-13-12(3-2-5-15-13)14(18)16-6-8-20-10-11(16)9-17;1-13-7-5-9-8(10(12)14-2)4-3-6-11-9;1-13-6-4-8-7(9(11)12)3-2-5-10-8;1-3-8-7(9(11)12-2)5-4-6-10-8;1-11-7(10)5-3-2-4-9-6(5)8;8-4-5-6(9)2-1-3-7(5)10;7-3-5-4-8-2-1-6-5;1-3-2;;;/h2-6,8,12,15,25H,7,9-11,13-14H2,1H3;2-3,5,11,17H,4,6-10H2,1H3;3-4,6H,5,7H2,1-2H3;2-3,5H,4,6H2,1H3,(H,11,12);3-6H,1H2,2H3;2-4H,1H3;1-4,9-10H;5-7H,1-4H2;3H,1H2,2H3;3*1H/t15-;11-;;;;;;5-;;;;/m01.....1..../s1
InChIKeyVVJZHLPSHSRXDE-MBQKNDFDSA-N
MW1798.66 g/mol
LogP9.21
Rot. Bonds26

About 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride

2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride (PubChem CID 159410533) has the molecular formula C85H109Cl4N9O25 and a molecular weight of 1798.66 g/mol. Its IUPAC name is 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride.

Molecular Properties

Compound Name2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride
PubChem CID159410533
Molecular FormulaC85H109Cl4N9O25
Molecular Weight1798.66 g/mol
Exact Mass1795.63
IUPAC Name2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride
SMILESC=CC.C=Cc1ncccc1C(=O)OC.COC(=O)c1cccnc1Cl.COCCc1ncccc1C(=O)N1CCOC[C@H]1CO.COCCc1ncccc1C(=O)N1CCOC[C@H]1COc1cccc(O)c1C=O.COCCc1ncccc1C(=O)O.COCCc1ncccc1C(=O)OC.Cl.Cl.Cl.O=Cc1c(O)cccc1O.OC[C@@H]1COCCN1
InChIInChI=1S/C21H24N2O6.C14H20N2O4.C10H13NO3.C9H11NO3.C9H9NO2.C7H6ClNO2.C7H6O3.C5H11NO2.C3H6.3ClH/c1-27-10-7-18-16(4-3-8-22-18)21(26)23-9-11-28-13-15(23)14-29-20-6-2-5-19(25)17(20)12-24;1-19-7-4-13-12(3-2-5-15-13)14(18)16-6-8-20-10-11(16)9-17;1-13-7-5-9-8(10(12)14-2)4-3-6-11-9;1-13-6-4-8-7(9(11)12)3-2-5-10-8;1-3-8-7(9(11)12-2)5-4-6-10-8;1-11-7(10)5-3-2-4-9-6(5)8;8-4-5-6(9)2-1-3-7(5)10;7-3-5-4-8-2-1-6-5;1-3-2;;;/h2-6,8,12,15,25H,7,9-11,13-14H2,1H3;2-3,5,11,17H,4,6-10H2,1H3;3-4,6H,5,7H2,1-2H3;2-3,5H,4,6H2,1H3,(H,11,12);3-6H,1H2,2H3;2-4H,1H3;1-4,9-10H;5-7H,1-4H2;3H,1H2,2H3;3*1H/t15-;11-;;;;;;5-;;;;/m01.....1..../s1
InChIKeyVVJZHLPSHSRXDE-MBQKNDFDSA-N
XLogP9.21
TPSA455.32 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds26
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001798.66
LogP ≤ 59.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride?
The IUPAC name of 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride (CID 159410533) is 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride.
What is the SMILES notation for 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride?
The canonical SMILES for 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride is C=CC.C=Cc1ncccc1C(=O)OC.COC(=O)c1cccnc1Cl.COCCc1ncccc1C(=O)N1CCOC[C@H]1CO.COCCc1ncccc1C(=O)N1CCOC[C@H]1COc1cccc(O)c1C=O.COCCc1ncccc1C(=O)O.COCCc1ncccc1C(=O)OC.Cl.Cl.Cl.O=Cc1c(O)cccc1O.OC[C@@H]1COCCN1.
What is the InChIKey of 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride?
The InChIKey is VVJZHLPSHSRXDE-MBQKNDFDSA-N. The full InChI is InChI=1S/C21H24N2O6.C14H20N2O4.C10H13NO3.C9H11NO3.C9H9NO2.C7H6ClNO2.C7H6O3.C5H11NO2.C3H6.3ClH/c1-27-10-7-18-16(4-3-8-22-18)21(26)23-9-11-28-13-15(23)14-29-20-6-2-5-19(25)17(20)12-24;1-19-7-4-13-12(3-2-5-15-13)14(18)16-6-8-20-10-11(16)9-17;1-13-7-5-9-8(10(12)14-2)4-3-6-11-9;1-13-6-4-8-7(9(11)12)3-2-5-10-8;1-3-8-7(9(11)12-2)5-4-6-10-8;1-11-7(10)5-3-2-4-9-6(5)8;8-4-5-6(9)2-1-3-7(5)10;7-3-5-4-8-2-1-6-5;1-3-2;;;/h2-6,8,12,15,25H,7,9-11,13-14H2,1H3;2-3,5,11,17H,4,6-10H2,1H3;3-4,6H,5,7H2,1-2H3;2-3,5H,4,6H2,1H3,(H,11,12);3-6H,1H2,2H3;2-4H,1H3;1-4,9-10H;5-7H,1-4H2;3H,1H2,2H3;3*1H/t15-;11-;;;;;;5-;;;;/m01.....1..../s1.
What are the key properties of 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride?
2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride has a molecular weight of 1798.66 g/mol, XLogP of 9.21, 26 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[2-(2-methoxyethyl)-3-pyridinyl]methanone;2-(2-methoxyethyl)pyridine-3-carboxylic acid;methyl 2-chloropyridine-3-carboxylate;methyl 2-ethenylpyridine-3-carboxylate;methyl 2-(2-methoxyethyl)pyridine-3-carboxylate;[(3R)-morpholin-3-yl]methanol;prop-1-ene;trihydrochloride is sourced from PubChem (CID 159410533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).