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

C29H21N3O2 — CID 164705570

IUPACphenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate
SMILESO=C(CC1(Cc2ccccc2)c2cccnc2-c2nc3ccccc3nc21)Oc1ccccc1
InChIInChI=1S/C29H21N3O2/c33-25(34-21-12-5-2-6-13-21)19-29(18-20-10-3-1-4-11-20)22-14-9-17-30-26(22)27-28(29)32-24-16-8-7-15-23(24)31-27/h1-17H,18-19H2
InChIKeySXAGDZNYMXXEQB-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.53
Rot. Bonds5

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

phenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate (PubChem CID 164705570) has the molecular formula C29H21N3O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is phenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate.

Molecular Properties

Compound Namephenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate
PubChem CID164705570
Molecular FormulaC29H21N3O2
Molecular Weight443.51 g/mol
Exact Mass443.16
IUPAC Namephenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate
SMILESO=C(CC1(Cc2ccccc2)c2cccnc2-c2nc3ccccc3nc21)Oc1ccccc1
InChIInChI=1S/C29H21N3O2/c33-25(34-21-12-5-2-6-13-21)19-29(18-20-10-3-1-4-11-20)22-14-9-17-30-26(22)27-28(29)32-24-16-8-7-15-23(24)31-27/h1-17H,18-19H2
InChIKeySXAGDZNYMXXEQB-UHFFFAOYSA-N
XLogP5.53
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate?
The IUPAC name of phenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate (CID 164705570) is phenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate.
What is the SMILES notation for phenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate?
The canonical SMILES for phenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate is O=C(CC1(Cc2ccccc2)c2cccnc2-c2nc3ccccc3nc21)Oc1ccccc1.
What is the InChIKey of phenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate?
The InChIKey is SXAGDZNYMXXEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O2/c33-25(34-21-12-5-2-6-13-21)19-29(18-20-10-3-1-4-11-20)22-14-9-17-30-26(22)27-28(29)32-24-16-8-7-15-23(24)31-27/h1-17H,18-19H2.
What are the key properties of phenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate?
phenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate has a molecular weight of 443.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(17-benzyl-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl)acetate is sourced from PubChem (CID 164705570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).