(3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione

C24H22N2O2 — CID 102111650

IUPAC(3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione
SMILESC#CCN1C(=O)c2ccccc2[C@@]12CC(=O)N(Cc1ccccc1)[C@@H]2CC=C
InChIInChI=1S/C24H22N2O2/c1-3-10-21-24(16-22(27)25(21)17-18-11-6-5-7-12-18)20-14-9-8-13-19(20)23(28)26(24)15-4-2/h2-3,5-9,11-14,21H,1,10,15-17H2/t21-,24-/m1/s1
InChIKeyBAPNXKWRAWCOGC-ZJSXRUAMSA-N
MW370.45 g/mol
LogP3.35
Rot. Bonds5

About (3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione

(3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione (PubChem CID 102111650) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione.

Molecular Properties

Compound Name(3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione
PubChem CID102111650
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name(3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione
SMILESC#CCN1C(=O)c2ccccc2[C@@]12CC(=O)N(Cc1ccccc1)[C@@H]2CC=C
InChIInChI=1S/C24H22N2O2/c1-3-10-21-24(16-22(27)25(21)17-18-11-6-5-7-12-18)20-14-9-8-13-19(20)23(28)26(24)15-4-2/h2-3,5-9,11-14,21H,1,10,15-17H2/t21-,24-/m1/s1
InChIKeyBAPNXKWRAWCOGC-ZJSXRUAMSA-N
XLogP3.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,5'S)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione
CID 102111651
(3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione
CID 102111648
1-benzyl-3,3-dimethyl-2-prop-2-enyl-2H-indole
CID 11087073
(6R)-1-benzyl-6-prop-2-enylpiperidin-2-one
CID 102262811
1-benzyl-5-prop-2-enylimidazolidin-2-one
CID 13351723
(1S,5R,7S)-3-benzyl-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 154808916
(4S)-1-benzyl-3-ethenyl-4-phenylazetidin-2-one
CID 11265521
(3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 177116281
2'-benzylspiro[1,3-oxazolidine-5,3'-isoindole]-1',2,4-trione
CID 46210542
(5S)-1-benzyl-5-prop-2-enylpiperidin-2-one
CID 157327222
3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one
CID 100935741
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532

Frequently Asked Questions

What is the IUPAC name of (3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione?
The IUPAC name of (3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione (CID 102111650) is (3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione.
What is the SMILES notation for (3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione?
The canonical SMILES for (3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione is C#CCN1C(=O)c2ccccc2[C@@]12CC(=O)N(Cc1ccccc1)[C@@H]2CC=C.
What is the InChIKey of (3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione?
The InChIKey is BAPNXKWRAWCOGC-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-3-10-21-24(16-22(27)25(21)17-18-11-6-5-7-12-18)20-14-9-8-13-19(20)23(28)26(24)15-4-2/h2-3,5-9,11-14,21H,1,10,15-17H2/t21-,24-/m1/s1.
What are the key properties of (3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione?
(3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione has a molecular weight of 370.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione is sourced from PubChem (CID 102111650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).