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

C23H25N3O4 — CID 7313350

IUPAC(2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4)N4CCCN4[C@H]3C2=O)cc1
InChIInChI=1S/C23H25N3O4/c1-3-30-18-11-7-16(8-12-18)26-22(27)19-20(15-5-9-17(29-2)10-6-15)24-13-4-14-25(24)21(19)23(26)28/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyUTIWMZOSUBMLTK-PWRODBHTSA-N
MW407.47 g/mol
LogP2.63
Rot. Bonds5

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

(2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 7313350) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID7313350
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4)N4CCCN4[C@H]3C2=O)cc1
InChIInChI=1S/C23H25N3O4/c1-3-30-18-11-7-16(8-12-18)26-22(27)19-20(15-5-9-17(29-2)10-6-15)24-13-4-14-25(24)21(19)23(26)28/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyUTIWMZOSUBMLTK-PWRODBHTSA-N
XLogP2.63
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3840497
(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
4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile
CID 7315697
(2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124775614
(2S,6S,7S)-7-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7276594
(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,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6576897
(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,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,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 92557139
(2S,6S,7S)-4,7-bis(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7321665

Frequently Asked Questions

What is the IUPAC name of (2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 7313350) is (2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4)N4CCCN4[C@H]3C2=O)cc1.
What is the InChIKey of (2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is UTIWMZOSUBMLTK-PWRODBHTSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-30-18-11-7-16(8-12-18)26-22(27)19-20(15-5-9-17(29-2)10-6-15)24-13-4-14-25(24)21(19)23(26)28/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20+,21+/m0/s1.
What are the key properties of (2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 407.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 7313350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).