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

C22H23N3O3 — CID 7258924

IUPAC(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccc(C)cc2)c1
InChIInChI=1S/C22H23N3O3/c1-14-7-9-15(10-8-14)19-18-20(24-12-4-11-23(19)24)22(27)25(21(18)26)16-5-3-6-17(13-16)28-2/h3,5-10,13,18-20H,4,11-12H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyXYGKUGZWLMVTJR-AABGKKOBSA-N
MW377.44 g/mol
LogP2.54
Rot. Bonds3

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

(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 7258924) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S,6R,7R)-4-(3-methoxyphenyl)-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-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID7258924
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccc(C)cc2)c1
InChIInChI=1S/C22H23N3O3/c1-14-7-9-15(10-8-14)19-18-20(24-12-4-11-23(19)24)22(27)25(21(18)26)16-5-3-6-17(13-16)28-2/h3,5-10,13,18-20H,4,11-12H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyXYGKUGZWLMVTJR-AABGKKOBSA-N
XLogP2.54
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.54
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

(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6578519
(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,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585445
(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
4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3790647
(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
(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
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11896291
(2S,6R,7S)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6355445
(2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11901120
(2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7407197

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R)-4-(3-methoxyphenyl)-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-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 7258924) is (2S,6R,7R)-4-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccc(C)cc2)c1.
What is the InChIKey of (2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is XYGKUGZWLMVTJR-AABGKKOBSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-7-9-15(10-8-14)19-18-20(24-12-4-11-23(19)24)22(27)25(21(18)26)16-5-3-6-17(13-16)28-2/h3,5-10,13,18-20H,4,11-12H2,1-2H3/t18-,19+,20+/m1/s1.
What are the key properties of (2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 377.44 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 7258924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).