(3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C23H21NO2 — CID 162435839

IUPAC(3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=C[C@H]1C[C@@H](/C=C\c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C23H21NO2/c1-2-17-15-18(14-13-16-9-5-3-6-10-16)21-20(17)22(25)24(23(21)26)19-11-7-4-8-12-19/h2-14,17-18,20-21H,1,15H2/b14-13-/t17-,18+,20+,21-/m0/s1
InChIKeyCPSBALOHLNFDQG-CRELHALUSA-N
MW343.43 g/mol
LogP4.33
Rot. Bonds4

About (3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

(3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 162435839) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID162435839
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name(3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=C[C@H]1C[C@@H](/C=C\c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C23H21NO2/c1-2-17-15-18(14-13-16-9-5-3-6-10-16)21-20(17)22(25)24(23(21)26)19-11-7-4-8-12-19/h2-14,17-18,20-21H,1,15H2/b14-13-/t17-,18+,20+,21-/m0/s1
InChIKeyCPSBALOHLNFDQG-CRELHALUSA-N
XLogP4.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 139250301
(1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione
CID 7082427
2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane
CID 145010765
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
(3S,4S)-3-cyclohexyl-1-phenyl-4-prop-2-enylpyrrolidine-2,5-dione
CID 101425755
(1R,2R,6S,7S)-4-phenyl-10-[(E)-3-phenylprop-2-enylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 15318732
(3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 162435861
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
2-[(1R,2R)-2-[(E)-2-(4-phenylphenyl)ethenyl]cyclopropyl]isoindole-1,3-dione
CID 139148505
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of (3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 162435839) is (3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is C=C[C@H]1C[C@@H](/C=C\c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is CPSBALOHLNFDQG-CRELHALUSA-N. The full InChI is InChI=1S/C23H21NO2/c1-2-17-15-18(14-13-16-9-5-3-6-10-16)21-20(17)22(25)24(23(21)26)19-11-7-4-8-12-19/h2-14,17-18,20-21H,1,15H2/b14-13-/t17-,18+,20+,21-/m0/s1.
What are the key properties of (3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
(3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 343.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 162435839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).