N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene

C33H34N2 — CID 143891075

IUPACN-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene
SMILESC=C.c1ccc(CNc2cc3c4c(c2)C(c2ccccc2)CCN4CCC3c2ccccc2)cc1
InChIInChI=1S/C31H30N2.C2H4/c1-4-10-23(11-5-1)22-32-26-20-29-27(24-12-6-2-7-13-24)16-18-33-19-17-28(30(21-26)31(29)33)25-14-8-3-9-15-25;1-2/h1-15,20-21,27-28,32H,16-19,22H2;1-2H2
InChIKeyOCYPZYBQFXNUPE-UHFFFAOYSA-N
MW458.65 g/mol
LogP7.98
Rot. Bonds5

About N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene

N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene (PubChem CID 143891075) has the molecular formula C33H34N2 and a molecular weight of 458.65 g/mol. Its IUPAC name is N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene.

Molecular Properties

Compound NameN-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene
PubChem CID143891075
Molecular FormulaC33H34N2
Molecular Weight458.65 g/mol
Exact Mass458.27
IUPAC NameN-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene
SMILESC=C.c1ccc(CNc2cc3c4c(c2)C(c2ccccc2)CCN4CCC3c2ccccc2)cc1
InChIInChI=1S/C31H30N2.C2H4/c1-4-10-23(11-5-1)22-32-26-20-29-27(24-12-6-2-7-13-24)16-18-33-19-17-28(30(21-26)31(29)33)25-14-8-3-9-15-25;1-2/h1-15,20-21,27-28,32H,16-19,22H2;1-2H2
InChIKeyOCYPZYBQFXNUPE-UHFFFAOYSA-N
XLogP7.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene 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 N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene?
The IUPAC name of N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene (CID 143891075) is N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene.
What is the SMILES notation for N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene?
The canonical SMILES for N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene is C=C.c1ccc(CNc2cc3c4c(c2)C(c2ccccc2)CCN4CCC3c2ccccc2)cc1.
What is the InChIKey of N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene?
The InChIKey is OCYPZYBQFXNUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2.C2H4/c1-4-10-23(11-5-1)22-32-26-20-29-27(24-12-6-2-7-13-24)16-18-33-19-17-28(30(21-26)31(29)33)25-14-8-3-9-15-25;1-2/h1-15,20-21,27-28,32H,16-19,22H2;1-2H2.
What are the key properties of N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene?
N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene has a molecular weight of 458.65 g/mol, XLogP of 7.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;ethene is sourced from PubChem (CID 143891075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).