(1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C25H23NO5 — CID 169217164

IUPAC(1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4CC3)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-30-19-10-6-15(7-11-19)21(27)14-31-20-12-8-18(9-13-20)26-24(28)22-16-2-3-17(5-4-16)23(22)25(26)29/h2-3,6-13,16-17,22-23H,4-5,14H2,1H3/t16-,17+,22-,23+
InChIKeyOKKUHEMWTQPFNG-XFDIAKHOSA-N
MW417.46 g/mol
LogP3.66
Rot. Bonds6

About (1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 169217164) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID169217164
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name(1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4CC3)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-30-19-10-6-15(7-11-19)21(27)14-31-20-12-8-18(9-13-20)26-24(28)22-16-2-3-17(5-4-16)23(22)25(26)29/h2-3,6-13,16-17,22-23H,4-5,14H2,1H3/t16-,17+,22-,23+
InChIKeyOKKUHEMWTQPFNG-XFDIAKHOSA-N
XLogP3.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 169217164) is (1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4CC3)cc2)cc1.
What is the InChIKey of (1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is OKKUHEMWTQPFNG-XFDIAKHOSA-N. The full InChI is InChI=1S/C25H23NO5/c1-30-19-10-6-15(7-11-19)21(27)14-31-20-12-8-18(9-13-20)26-24(28)22-16-2-3-17(5-4-16)23(22)25(26)29/h2-3,6-13,16-17,22-23H,4-5,14H2,1H3/t16-,17+,22-,23+.
What are the key properties of (1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 417.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 169217164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).