phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate

C31H25N3O2 — CID 164705482

IUPACphenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate
SMILESO=C(CCC1(CCc2ccccc2)c2cccnc2-c2nc3ccccc3nc21)Oc1ccccc1
InChIInChI=1S/C31H25N3O2/c35-27(36-23-12-5-2-6-13-23)18-20-31(19-17-22-10-3-1-4-11-22)24-14-9-21-32-28(24)29-30(31)34-26-16-8-7-15-25(26)33-29/h1-16,21H,17-20H2
InChIKeyMKLFNHAGAFUQOL-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.31
Rot. Bonds7

About phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate

phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate (PubChem CID 164705482) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate.

Molecular Properties

Compound Namephenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate
PubChem CID164705482
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Namephenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate
SMILESO=C(CCC1(CCc2ccccc2)c2cccnc2-c2nc3ccccc3nc21)Oc1ccccc1
InChIInChI=1S/C31H25N3O2/c35-27(36-23-12-5-2-6-13-23)18-20-31(19-17-22-10-3-1-4-11-22)24-14-9-21-32-28(24)29-30(31)34-26-16-8-7-15-25(26)33-29/h1-16,21H,17-20H2
InChIKeyMKLFNHAGAFUQOL-UHFFFAOYSA-N
XLogP6.31
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate?
The IUPAC name of phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate (CID 164705482) is phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate.
What is the SMILES notation for phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate?
The canonical SMILES for phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate is O=C(CCC1(CCc2ccccc2)c2cccnc2-c2nc3ccccc3nc21)Oc1ccccc1.
What is the InChIKey of phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate?
The InChIKey is MKLFNHAGAFUQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2/c35-27(36-23-12-5-2-6-13-23)18-20-31(19-17-22-10-3-1-4-11-22)24-14-9-21-32-28(24)29-30(31)34-26-16-8-7-15-25(26)33-29/h1-16,21H,17-20H2.
What are the key properties of phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate?
phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate has a molecular weight of 471.56 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[17-(2-phenylethyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]propanoate is sourced from PubChem (CID 164705482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).