(1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H23N3O5 — CID 98246355

IUPAC(1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C23H23N3O5/c27-17(13-26-22(30)20-15-6-7-16(10-15)21(20)23(26)31)24-11-18(28)25(19(29)12-24)9-8-14-4-2-1-3-5-14/h1-7,15-16,20-21H,8-13H2/t15-,16-,20-,21-/m0/s1
InChIKeyVBUYEURFMCTYHV-LRGYGIHKSA-N
MW421.45 g/mol
LogP0.23
Rot. Bonds5

About (1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98246355) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98246355
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C23H23N3O5/c27-17(13-26-22(30)20-15-6-7-16(10-15)21(20)23(26)31)24-11-18(28)25(19(29)12-24)9-8-14-4-2-1-3-5-14/h1-7,15-16,20-21H,8-13H2/t15-,16-,20-,21-/m0/s1
InChIKeyVBUYEURFMCTYHV-LRGYGIHKSA-N
XLogP0.23
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 50.23
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'}

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Related Compounds

(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541210
(1R,2S,6R,7R)-4-[2-[4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124753926
4-[2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 118048541
(1R,2R,6S,7R)-4-[2-[(1R,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711684
(1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98151273
(1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98123815
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51149760
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4099040
(1R,2R,6S,7R)-4-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98182204
benzyl N-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]carbamate
CID 50876966
benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate
CID 98147186
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98246355) is (1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CC(=O)N(CCc2ccccc2)C(=O)C1.
What is the InChIKey of (1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VBUYEURFMCTYHV-LRGYGIHKSA-N. The full InChI is InChI=1S/C23H23N3O5/c27-17(13-26-22(30)20-15-6-7-16(10-15)21(20)23(26)31)24-11-18(28)25(19(29)12-24)9-8-14-4-2-1-3-5-14/h1-7,15-16,20-21H,8-13H2/t15-,16-,20-,21-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 421.45 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98246355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).