methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate

C21H29NO5 — CID 91480483

IUPACmethyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate
SMILESCOC(=O)CCCCCC1OCC=CCCCOc2ccccc2NC1=O
InChIInChI=1S/C21H29NO5/c1-25-20(23)14-6-4-5-13-19-21(24)22-17-11-7-8-12-18(17)26-15-9-2-3-10-16-27-19/h3,7-8,10-12,19H,2,4-6,9,13-16H2,1H3,(H,22,24)
InChIKeyKWTXROBLHQQSOW-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.86
Rot. Bonds6

About methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate

methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate (PubChem CID 91480483) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate
PubChem CID91480483
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Namemethyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate
SMILESCOC(=O)CCCCCC1OCC=CCCCOc2ccccc2NC1=O
InChIInChI=1S/C21H29NO5/c1-25-20(23)14-6-4-5-13-19-21(24)22-17-11-7-8-12-18(17)26-15-9-2-3-10-16-27-19/h3,7-8,10-12,19H,2,4-6,9,13-16H2,1H3,(H,22,24)
InChIKeyKWTXROBLHQQSOW-UHFFFAOYSA-N
XLogP3.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate?
The IUPAC name of methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate (CID 91480483) is methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate.
What is the SMILES notation for methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate?
The canonical SMILES for methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate is COC(=O)CCCCCC1OCC=CCCCOc2ccccc2NC1=O.
What is the InChIKey of methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate?
The InChIKey is KWTXROBLHQQSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-25-20(23)14-6-4-5-13-19-21(24)22-17-11-7-8-12-18(17)26-15-9-2-3-10-16-27-19/h3,7-8,10-12,19H,2,4-6,9,13-16H2,1H3,(H,22,24).
What are the key properties of methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate?
methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate has a molecular weight of 375.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-oxo-5,12-dioxa-2-azabicyclo[11.4.0]heptadeca-1(17),7,13,15-tetraen-4-yl)hexanoate is sourced from PubChem (CID 91480483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).