(2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene

C20H20N4 — CID 71764316

IUPAC(2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
SMILESc1ccc(-c2nnn3c2[C@H](c2ccccc2)N2CCC[C@H]2C3)cc1
InChIInChI=1S/C20H20N4/c1-3-8-15(9-4-1)18-20-19(16-10-5-2-6-11-16)23-13-7-12-17(23)14-24(20)22-21-18/h1-6,8-11,17,19H,7,12-14H2/t17-,19-/m0/s1
InChIKeyNHDUAZJRHLXJCI-HKUYNNGSSA-N
MW316.41 g/mol
LogP3.51
Rot. Bonds2

About (2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene

(2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene (PubChem CID 71764316) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene.

Molecular Properties

Compound Name(2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
PubChem CID71764316
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name(2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
SMILESc1ccc(-c2nnn3c2[C@H](c2ccccc2)N2CCC[C@H]2C3)cc1
InChIInChI=1S/C20H20N4/c1-3-8-15(9-4-1)18-20-19(16-10-5-2-6-11-16)23-13-7-12-17(23)14-24(20)22-21-18/h1-6,8-11,17,19H,7,12-14H2/t17-,19-/m0/s1
InChIKeyNHDUAZJRHLXJCI-HKUYNNGSSA-N
XLogP3.51
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
CID 71761724
3-cyclopentyl-5-phenyltriazol-4-amine
CID 105485947
1-cyclohexyl-4,5-diphenyltriazole
CID 165349356
4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one
CID 56588987
3-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine
CID 56972876
4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
CID 10612456
(4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 57397356
3-phenyl-N-propyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-2-sulfonamide
CID 110634605
(3R)-3-methyl-2-[(5-phenyl-2H-triazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211314
2-(3-chlorophenyl)sulfonyl-3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole
CID 110316401
5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 68861732
(5S,8aS)-5,7-dimethyl-6-phenyl-1,2,3,5,8,8a-hexahydroindolizine
CID 102221642

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The IUPAC name of (2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene (CID 71764316) is (2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene.
What is the SMILES notation for (2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The canonical SMILES for (2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene is c1ccc(-c2nnn3c2[C@H](c2ccccc2)N2CCC[C@H]2C3)cc1.
What is the InChIKey of (2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The InChIKey is NHDUAZJRHLXJCI-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H20N4/c1-3-8-15(9-4-1)18-20-19(16-10-5-2-6-11-16)23-13-7-12-17(23)14-24(20)22-21-18/h1-6,8-11,17,19H,7,12-14H2/t17-,19-/m0/s1.
What are the key properties of (2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
(2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene has a molecular weight of 316.41 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene is sourced from PubChem (CID 71764316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).