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

C52H72ClN9O9 — CID 162031484

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

2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methyl-1,4-diazepane;[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methanol (PubChem CID 162031484) has the molecular formula C52H72ClN9O9 and a molecular weight of 1002.65 g/mol. Its IUPAC name is 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methyl-1,4-diazepane;[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methyl-1,4-diazepane;[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methanol
• PubChem CID: 162031484
• Molecular Formula: C52H72ClN9O9
• Molecular Weight: 1002.65 g/mol
• Exact Mass: 1001.51
• IUPAC Name: 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methyl-1,4-diazepane;[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methanol
• SMILES: C.CN1CCCN(c2ncccc2CO)CC1.CN1CCCN(c2ncccc2COc2cccc(O)c2C=O)CC1.CN1CCCNCC1.COC(=O)c1cccnc1Cl.O=Cc1c(O)cccc1O
• InChI: InChI=1S/C19H23N3O3.C12H19N3O.C7H6ClNO2.C7H6O3.C6H14N2.CH4/c1-21-9-4-10-22(12-11-21)19-15(5-3-8-20-19)14-25-18-7-2-6-17(24)16(18)13-23;1-14-6-3-7-15(9-8-14)12-11(10-16)4-2-5-13-12;1-11-7(10)5-3-2-4-9-6(5)8;8-4-5-6(9)2-1-3-7(5)10;1-8-5-2-3-7-4-6-8;/h2-3,5-8,13,24H,4,9-12,14H2,1H3;2,4-5,16H,3,6-10H2,1H3;2-4H,1H3;1-4,9-10H;7H,2-6H2,1H3;1H4
• InChIKey: YWBSCYVYNFIIRK-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 217.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.65
LogP ≤ 5	6.02
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-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methyl-1,4-diazepane;[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methanol?

The IUPAC name of 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methyl-1,4-diazepane;[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methanol (CID 162031484) is 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methyl-1,4-diazepane;[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methanol.

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

The canonical SMILES for 2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methyl-1,4-diazepane;[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methanol is C.CN1CCCN(c2ncccc2CO)CC1.CN1CCCN(c2ncccc2COc2cccc(O)c2C=O)CC1.CN1CCCNCC1.COC(=O)c1cccnc1Cl.O=Cc1c(O)cccc1O.

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

The InChIKey is YWBSCYVYNFIIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C12H19N3O.C7H6ClNO2.C7H6O3.C6H14N2.CH4/c1-21-9-4-10-22(12-11-21)19-15(5-3-8-20-19)14-25-18-7-2-6-17(24)16(18)13-23;1-14-6-3-7-15(9-8-14)12-11(10-16)4-2-5-13-12;1-11-7(10)5-3-2-4-9-6(5)8;8-4-5-6(9)2-1-3-7(5)10;1-8-5-2-3-7-4-6-8;/h2-3,5-8,13,24H,4,9-12,14H2,1H3;2,4-5,16H,3,6-10H2,1H3;2-4H,1H3;1-4,9-10H;7H,2-6H2,1H3;1H4.

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

2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methyl-1,4-diazepane;[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methanol has a molecular weight of 1002.65 g/mol, XLogP of 6.02, 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-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methoxy]benzaldehyde;methane;methyl 2-chloropyridine-3-carboxylate;1-methyl-1,4-diazepane;[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methanol is sourced from PubChem (CID 162031484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).