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

C23H25N3O3 — CID 11901120

IUPAC(2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25N3O3/c1-3-29-18-11-9-17(10-12-18)26-22(27)19-20(16-7-5-15(2)6-8-16)24-13-4-14-25(24)21(19)23(26)28/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyPMGMAXXAGFTQNO-HKBOAZHASA-N
MW391.47 g/mol
LogP2.93
Rot. Bonds4

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

(2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 11901120) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID11901120
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25N3O3/c1-3-29-18-11-9-17(10-12-18)26-22(27)19-20(16-7-5-15(2)6-8-16)24-13-4-14-25(24)21(19)23(26)28/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyPMGMAXXAGFTQNO-HKBOAZHASA-N
XLogP2.93
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 11901120) is (2S,6R,7R)-4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is PMGMAXXAGFTQNO-HKBOAZHASA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-29-18-11-9-17(10-12-18)26-22(27)19-20(16-7-5-15(2)6-8-16)24-13-4-14-25(24)21(19)23(26)28/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20+,21+/m1/s1.
What are the key properties of (2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 391.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 11901120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).