(1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene

C22H24N2 — CID 94037145

IUPAC(1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene
SMILESC[C@@]1(Cc2ccccc2)[C@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1CC[C@H]12
InChIInChI=1S/C22H24N2/c1-20(15-16-9-5-3-6-10-16)21(2)18-13-14-19(18)22(20,24-23-21)17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19+,20-,21-,22+/m1/s1
InChIKeyPADNZVDIAXXCGO-YHINDDMVSA-N
MW316.45 g/mol
LogP5.40
Rot. Bonds3

About (1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene

(1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene (PubChem CID 94037145) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene.

Molecular Properties

Compound Name(1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene
PubChem CID94037145
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name(1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene
SMILESC[C@@]1(Cc2ccccc2)[C@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1CC[C@H]12
InChIInChI=1S/C22H24N2/c1-20(15-16-9-5-3-6-10-16)21(2)18-13-14-19(18)22(20,24-23-21)17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19+,20-,21-,22+/m1/s1
InChIKeyPADNZVDIAXXCGO-YHINDDMVSA-N
XLogP5.40
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene with MolForge

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

Launch Full Analysis

Related Compounds

(1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene
CID 98555707
(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
(1S,2S,6R,7S,8S)-8-methyl-7-phenyl-13,14-diazatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene
CID 11780936
(1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 10587844
(4S,5R)-4-benzyl-5-methyl-2-phenyl-5-(trideuteriomethyl)-3-oxatricyclo[4.2.0.02,4]octane
CID 102565642
(1R,2S,6R,7R)-10,10-dimethyl-1-phenyl-7-thiophen-2-yl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 10663642
(1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 177392545
(1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 10688862
(1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane
CID 124835319
(1R,2S,6R,7S)-1-[(Z)-2-methoxyethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 10661647
1-benzyl-2-cyclopropylcyclopropan-1-amine
CID 84661114
(1R,5R,6R)-4,4,6-trimethyl-1,5-diphenyl-2,3-diazabicyclo[3.1.0]hex-2-ene
CID 165343203

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene?
The IUPAC name of (1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene (CID 94037145) is (1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene.
What is the SMILES notation for (1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene?
The canonical SMILES for (1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene is C[C@@]1(Cc2ccccc2)[C@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1CC[C@H]12.
What is the InChIKey of (1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene?
The InChIKey is PADNZVDIAXXCGO-YHINDDMVSA-N. The full InChI is InChI=1S/C22H24N2/c1-20(15-16-9-5-3-6-10-16)21(2)18-13-14-19(18)22(20,24-23-21)17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19+,20-,21-,22+/m1/s1.
What are the key properties of (1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene?
(1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene has a molecular weight of 316.45 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene is sourced from PubChem (CID 94037145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).