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

C23H25N3O2 — CID 7390627

IUPAC(2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C23H25N3O2/c1-14-5-8-17(9-6-14)20-19-21(25-12-4-11-24(20)25)23(28)26(22(19)27)18-10-7-15(2)16(3)13-18/h5-10,13,19-21H,4,11-12H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyZCPUVCRPSDBCTI-HKBOAZHASA-N
MW375.47 g/mol
LogP3.15
Rot. Bonds2

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

(2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 7390627) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID7390627
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C23H25N3O2/c1-14-5-8-17(9-6-14)20-19-21(25-12-4-11-24(20)25)23(28)26(22(19)27)18-10-7-15(2)16(3)13-18/h5-10,13,19-21H,4,11-12H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyZCPUVCRPSDBCTI-HKBOAZHASA-N
XLogP3.15
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.15
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,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 7390627) is (2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]3N3CCCN23)cc1.
What is the InChIKey of (2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is ZCPUVCRPSDBCTI-HKBOAZHASA-N. The full InChI is InChI=1S/C23H25N3O2/c1-14-5-8-17(9-6-14)20-19-21(25-12-4-11-24(20)25)23(28)26(22(19)27)18-10-7-15(2)16(3)13-18/h5-10,13,19-21H,4,11-12H2,1-3H3/t19-,20+,21+/m1/s1.
What are the key properties of (2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 375.47 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 7390627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).