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

C24H27N3O2 — CID 98342869

IUPAC(2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc([C@@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@@H]3N3CCCN23)cc1
InChIInChI=1S/C24H27N3O2/c1-14-6-8-18(9-7-14)21-19-22(26-11-5-10-25(21)26)24(29)27(23(19)28)20-16(3)12-15(2)13-17(20)4/h6-9,12-13,19,21-22H,5,10-11H2,1-4H3/t19-,21-,22-/m1/s1
InChIKeyNFRKPKLAMJLZRA-CEMLEFRQSA-N
MW389.50 g/mol
LogP3.46
Rot. Bonds2

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

(2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 98342869) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID98342869
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc([C@@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@@H]3N3CCCN23)cc1
InChIInChI=1S/C24H27N3O2/c1-14-6-8-18(9-7-14)21-19-22(26-11-5-10-25(21)26)24(29)27(23(19)28)20-16(3)12-15(2)13-17(20)4/h6-9,12-13,19,21-22H,5,10-11H2,1-4H3/t19-,21-,22-/m1/s1
InChIKeyNFRKPKLAMJLZRA-CEMLEFRQSA-N
XLogP3.46
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.46
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 (2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 98342869) is (2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is Cc1ccc([C@@H]2[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@@H]3N3CCCN23)cc1.
What is the InChIKey of (2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is NFRKPKLAMJLZRA-CEMLEFRQSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-14-6-8-18(9-7-14)21-19-22(26-11-5-10-25(21)26)24(29)27(23(19)28)20-16(3)12-15(2)13-17(20)4/h6-9,12-13,19,21-22H,5,10-11H2,1-4H3/t19-,21-,22-/m1/s1.
What are the key properties of (2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 389.50 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 98342869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).