methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C32H50N4O8 — CID 155638391

About methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 155638391) has the molecular formula C32H50N4O8 and a molecular weight of 618.77 g/mol. Its IUPAC name is methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 155638391
• Molecular Formula: C32H50N4O8
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.36
• IUPAC Name: methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(C(c3cccc(C)n3)C(OO)C(C)(C)C)CCOCCOCC2)n1
• InChI: InChI=1S/C32H50N4O8/c1-25-8-6-10-27(33-25)29(30(44-38)32(2,3)4)36-14-18-42-22-20-40-16-12-35(13-17-41-21-23-43-19-15-36)24-26-9-7-11-28(34-26)31(37)39-5/h6-11,29-30,38H,12-24H2,1-5H3
• InChIKey: SNWMZCMENXSWIO-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 124.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 155638391) is methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCN(C(c3cccc(C)n3)C(OO)C(C)(C)C)CCOCCOCC2)n1.

What is the InChIKey of methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The InChIKey is SNWMZCMENXSWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O8/c1-25-8-6-10-27(33-25)29(30(44-38)32(2,3)4)36-14-18-42-22-20-40-16-12-35(13-17-41-21-23-43-19-15-36)24-26-9-7-11-28(34-26)31(37)39-5/h6-11,29-30,38H,12-24H2,1-5H3.

What are the key properties of methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 618.77 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[16-[2-hydroperoxy-3,3-dimethyl-1-(6-methyl-2-pyridinyl)butyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 155638391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).