methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

C24H25NO2 — CID 151047528

IUPACmethyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
SMILESC=Cc1ccc2c(c1)C1CCC2(c2ccccc2)C2CNCC12C(=O)OC
InChIInChI=1S/C24H25NO2/c1-3-16-9-10-19-18(13-16)20-11-12-23(19,17-7-5-4-6-8-17)21-14-25-15-24(20,21)22(26)27-2/h3-10,13,20-21,25H,1,11-12,14-15H2,2H3
InChIKeyMDKIDWOJUXSLEQ-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.89
Rot. Bonds3

About methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (PubChem CID 151047528) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
PubChem CID151047528
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Namemethyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
SMILESC=Cc1ccc2c(c1)C1CCC2(c2ccccc2)C2CNCC12C(=O)OC
InChIInChI=1S/C24H25NO2/c1-3-16-9-10-19-18(13-16)20-11-12-23(19,17-7-5-4-6-8-17)21-14-25-15-24(20,21)22(26)27-2/h3-10,13,20-21,25H,1,11-12,14-15H2,2H3
InChIKeyMDKIDWOJUXSLEQ-UHFFFAOYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The IUPAC name of methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (CID 151047528) is methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is C=Cc1ccc2c(c1)C1CCC2(c2ccccc2)C2CNCC12C(=O)OC.
What is the InChIKey of methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The InChIKey is MDKIDWOJUXSLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-3-16-9-10-19-18(13-16)20-11-12-23(19,17-7-5-4-6-8-17)21-14-25-15-24(20,21)22(26)27-2/h3-10,13,20-21,25H,1,11-12,14-15H2,2H3.
What are the key properties of methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 151047528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).