2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol

C49H66ClN9O9 — CID 158820151

About 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol

2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol (PubChem CID 158820151) has the molecular formula C49H66ClN9O9 and a molecular weight of 960.57 g/mol. Its IUPAC name is 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol
• PubChem CID: 158820151
• Molecular Formula: C49H66ClN9O9
• Molecular Weight: 960.57 g/mol
• Exact Mass: 959.47
• IUPAC Name: 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol
• SMILES: C.CN1CCN(c2ncccc2CO)CC1.CN1CCN(c2ncccc2COc2cccc(O)c2C=O)CC1.CN1CCNCC1.COC(=O)c1cccnc1Cl.O=Cc1c(O)cccc1O
• InChI: InChI=1S/C18H21N3O3.C11H17N3O.C7H6ClNO2.C7H6O3.C5H12N2.CH4/c1-20-8-10-21(11-9-20)18-14(4-3-7-19-18)13-24-17-6-2-5-16(23)15(17)12-22;1-13-5-7-14(8-6-13)11-10(9-15)3-2-4-12-11;1-11-7(10)5-3-2-4-9-6(5)8;8-4-5-6(9)2-1-3-7(5)10;1-7-4-2-6-3-5-7;/h2-7,12,23H,8-11,13H2,1H3;2-4,15H,5-9H2,1H3;2-4H,1H3;1-4,9-10H;6H,2-5H2,1H3;1H4
• InChIKey: IVTMFIUMMBVVFQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 217.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol?

The IUPAC name of 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol (CID 158820151) is 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol.

What is the SMILES notation for 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol?

The canonical SMILES for 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol is C.CN1CCN(c2ncccc2CO)CC1.CN1CCN(c2ncccc2COc2cccc(O)c2C=O)CC1.CN1CCNCC1.COC(=O)c1cccnc1Cl.O=Cc1c(O)cccc1O.

What is the InChIKey of 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol?

The InChIKey is IVTMFIUMMBVVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.C11H17N3O.C7H6ClNO2.C7H6O3.C5H12N2.CH4/c1-20-8-10-21(11-9-20)18-14(4-3-7-19-18)13-24-17-6-2-5-16(23)15(17)12-22;1-13-5-7-14(8-6-13)11-10(9-15)3-2-4-12-11;1-11-7(10)5-3-2-4-9-6(5)8;8-4-5-6(9)2-1-3-7(5)10;1-7-4-2-6-3-5-7;/h2-7,12,23H,8-11,13H2,1H3;2-4,15H,5-9H2,1H3;2-4H,1H3;1-4,9-10H;6H,2-5H2,1H3;1H4.

What are the key properties of 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol?

2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol has a molecular weight of 960.57 g/mol, XLogP of 4.85, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methylpiperazine;[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanol is sourced from PubChem (CID 158820151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).