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

C24H27N3O3 — CID 7315028

IUPAC(2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@@H]3N3CCCN23)cc1
InChIInChI=1S/C24H27N3O3/c1-14-12-15(2)20(16(3)13-14)27-23(28)19-21(17-6-8-18(30-4)9-7-17)25-10-5-11-26(25)22(19)24(27)29/h6-9,12-13,19,21-22H,5,10-11H2,1-4H3/t19-,21+,22+/m0/s1
InChIKeyDPVCZYOJVPHRRJ-KSEOMHKRSA-N
MW405.50 g/mol
LogP3.16
Rot. Bonds3

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

(2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 7315028) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID7315028
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@@H]3N3CCCN23)cc1
InChIInChI=1S/C24H27N3O3/c1-14-12-15(2)20(16(3)13-14)27-23(28)19-21(17-6-8-18(30-4)9-7-17)25-10-5-11-26(25)22(19)24(27)29/h6-9,12-13,19,21-22H,5,10-11H2,1-4H3/t19-,21+,22+/m0/s1
InChIKeyDPVCZYOJVPHRRJ-KSEOMHKRSA-N
XLogP3.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
7-phenyl-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 2927992
(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7258924
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6576897
(2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585520
(2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313350
4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3840497
(2S,6S,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313449
(2S,6S,7S)-7-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7276594
(2R,6R,7S)-7-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98168461
(2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 988247
4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3790647

Frequently Asked Questions

What is the IUPAC name of (2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 7315028) is (2R,6S,7S)-7-(4-methoxyphenyl)-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,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is COc1ccc([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,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is DPVCZYOJVPHRRJ-KSEOMHKRSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-14-12-15(2)20(16(3)13-14)27-23(28)19-21(17-6-8-18(30-4)9-7-17)25-10-5-11-26(25)22(19)24(27)29/h6-9,12-13,19,21-22H,5,10-11H2,1-4H3/t19-,21+,22+/m0/s1.
What are the key properties of (2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 405.50 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 7315028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).