phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate

C32H27N3O4 — CID 167025997

About phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate

phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate (PubChem CID 167025997) has the molecular formula C32H27N3O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate.

Molecular Properties

• Compound Name: phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate
• PubChem CID: 167025997
• Molecular Formula: C32H27N3O4
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.20
• IUPAC Name: phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate
• SMILES: O=C(CCC1(CCC(=O)Oc2ccccc2)C2=CCCN=C2c2nc3ccccc3nc21)Oc1ccccc1
• InChI: InChI=1S/C32H27N3O4/c36-27(38-22-10-3-1-4-11-22)17-19-32(20-18-28(37)39-23-12-5-2-6-13-23)24-14-9-21-33-29(24)30-31(32)35-26-16-8-7-15-25(26)34-30/h1-8,10-16H,9,17-21H2
• InChIKey: YDKMRDQTXUHPMH-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 90.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate?

The IUPAC name of phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate (CID 167025997) is phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate.

What is the SMILES notation for phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate?

The canonical SMILES for phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate is O=C(CCC1(CCC(=O)Oc2ccccc2)C2=CCCN=C2c2nc3ccccc3nc21)Oc1ccccc1.

What is the InChIKey of phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate?

The InChIKey is YDKMRDQTXUHPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O4/c36-27(38-22-10-3-1-4-11-22)17-19-32(20-18-28(37)39-23-12-5-2-6-13-23)24-14-9-21-33-29(24)30-31(32)35-26-16-8-7-15-25(26)34-30/h1-8,10-16H,9,17-21H2.

What are the key properties of phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate?

phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate has a molecular weight of 517.59 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate is sourced from PubChem (CID 167025997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).