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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 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
SMILESCOC(=O)c1cccc(CN2CCOCCOCCN(C(c3cccc(C)n3)C(OO)C(C)(C)C)CCOCCOCC2)n1
InChIInChI=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
InChIKeySNWMZCMENXSWIO-UHFFFAOYSA-N
MW618.77 g/mol
LogP3.40
Rot. Bonds7

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 NameMethyl 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 CID155638391
Molecular FormulaC32H50N4O8
Molecular Weight618.77 g/mol
Exact Mass618.36
IUPAC Namemethyl 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
SMILESCOC(=O)c1cccc(CN2CCOCCOCCN(C(c3cccc(C)n3)C(OO)C(C)(C)C)CCOCCOCC2)n1
InChIInChI=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
InChIKeySNWMZCMENXSWIO-UHFFFAOYSA-N
XLogP3.40
TPSA124.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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