(1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene

C17H20N2 — CID 124835458

IUPAC(1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene
SMILESCC[C@]1(C)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@@H]1C=C[C@H]12
InChIInChI=1S/C17H20N2/c1-4-15(2)16(3)13-10-11-14(13)17(15,19-18-16)12-8-6-5-7-9-12/h5-11,13-14H,4H2,1-3H3/t13-,14-,15-,16+,17+/m1/s1
InChIKeyUKTLNKJCFDGWLI-MTSZKFMLSA-N
MW252.36 g/mol
LogP4.34
Rot. Bonds2

About (1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene

(1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene (PubChem CID 124835458) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene.

Molecular Properties

Compound Name(1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene
PubChem CID124835458
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name(1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene
SMILESCC[C@]1(C)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@@H]1C=C[C@H]12
InChIInChI=1S/C17H20N2/c1-4-15(2)16(3)13-10-11-14(13)17(15,19-18-16)12-8-6-5-7-9-12/h5-11,13-14H,4H2,1-3H3/t13-,14-,15-,16+,17+/m1/s1
InChIKeyUKTLNKJCFDGWLI-MTSZKFMLSA-N
XLogP4.34
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene 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 (1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
The IUPAC name of (1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene (CID 124835458) is (1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene.
What is the SMILES notation for (1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
The canonical SMILES for (1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene is CC[C@]1(C)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@@H]1C=C[C@H]12.
What is the InChIKey of (1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
The InChIKey is UKTLNKJCFDGWLI-MTSZKFMLSA-N. The full InChI is InChI=1S/C17H20N2/c1-4-15(2)16(3)13-10-11-14(13)17(15,19-18-16)12-8-6-5-7-9-12/h5-11,13-14H,4H2,1-3H3/t13-,14-,15-,16+,17+/m1/s1.
What are the key properties of (1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
(1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene has a molecular weight of 252.36 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene is sourced from PubChem (CID 124835458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).