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

C22H22N2 — CID 98555707

IUPAC(1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene
SMILESC[C@@]1(Cc2ccccc2)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1C=C[C@H]12
InChIInChI=1S/C22H22N2/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/h3-14,18-19H,15H2,1-2H3/t18-,19+,20-,21+,22+/m1/s1
InChIKeyUCDRWGDSOBDMDD-TWGBQZSLSA-N
MW314.43 g/mol
LogP5.17
Rot. Bonds3

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

(1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene (PubChem CID 98555707) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene.

Molecular Properties

Compound Name(1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene
PubChem CID98555707
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name(1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene
SMILESC[C@@]1(Cc2ccccc2)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1C=C[C@H]12
InChIInChI=1S/C22H22N2/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/h3-14,18-19H,15H2,1-2H3/t18-,19+,20-,21+,22+/m1/s1
InChIKeyUCDRWGDSOBDMDD-TWGBQZSLSA-N
XLogP5.17
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene
CID 99952248
(1R,5R,6R)-4,4,6-trimethyl-1,5-diphenyl-2,3-diazabicyclo[3.1.0]hex-2-ene
CID 165343203
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
3-benzyl-3-methyloxiran-2-amine
CID 130712281
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane
CID 141419517
[(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene
CID 135084317
5-benzyl-5-(methoxymethyl)tetrazole
CID 91116047
5-benzyl-5-(chloromethyl)tetrazole
CID 70482831
(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene
CID 10708640

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
The IUPAC name of (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) is (1S,2R,5S,6R,9R)-9-benzyl-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,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
The canonical SMILES for (1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene is C[C@@]1(Cc2ccccc2)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1C=C[C@H]12.
What is the InChIKey of (1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
The InChIKey is UCDRWGDSOBDMDD-TWGBQZSLSA-N. The full InChI is InChI=1S/C22H22N2/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/h3-14,18-19H,15H2,1-2H3/t18-,19+,20-,21+,22+/m1/s1.
What are the key properties of (1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
(1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene has a molecular weight of 314.43 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene is sourced from PubChem (CID 98555707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).