(2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C22H23N3O2 — CID 6547160

IUPAC(2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccccc2)c1
InChIInChI=1S/C22H23N3O2/c1-14-9-10-15(2)17(13-14)25-21(26)18-19(16-7-4-3-5-8-16)23-11-6-12-24(23)20(18)22(25)27/h3-5,7-10,13,18-20H,6,11-12H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyQKUSLTJRZAQGFN-ZCNNSNEGSA-N
MW361.45 g/mol
LogP2.84
Rot. Bonds2

About (2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

(2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 6547160) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID6547160
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccccc2)c1
InChIInChI=1S/C22H23N3O2/c1-14-9-10-15(2)17(13-14)25-21(26)18-19(16-7-4-3-5-8-16)23-11-6-12-24(23)20(18)22(25)27/h3-5,7-10,13,18-20H,6,11-12H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyQKUSLTJRZAQGFN-ZCNNSNEGSA-N
XLogP2.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 6547160) is (2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccccc2)c1.
What is the InChIKey of (2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is QKUSLTJRZAQGFN-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14-9-10-15(2)17(13-14)25-21(26)18-19(16-7-4-3-5-8-16)23-11-6-12-24(23)20(18)22(25)27/h3-5,7-10,13,18-20H,6,11-12H2,1-2H3/t18-,19+,20-/m0/s1.
What are the key properties of (2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 361.45 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 6547160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).