(1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one

C25H38N2O2 — CID 139426531

IUPAC(1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one
SMILESC=C1/C(=C\C=C/C)N(CCCC)C(=O)[C@@]12CCN1C[C@@H]3CC[C@H](O)[C@H](C)[C@H]3C[C@H]12
InChIInChI=1S/C25H38N2O2/c1-5-7-9-21-18(4)25(24(29)27(21)13-8-6-2)12-14-26-16-19-10-11-22(28)17(3)20(19)15-23(25)26/h5,7,9,17,19-20,22-23,28H,4,6,8,10-16H2,1-3H3/b7-5-,21-9+/t17-,19+,20-,22+,23+,25+/m1/s1
InChIKeySJKWGEODKWTTTE-IEUMDRHTSA-N
MW398.59 g/mol
LogP4.13
Rot. Bonds4

About (1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one

(1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one (PubChem CID 139426531) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name(1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one
PubChem CID139426531
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name(1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one
SMILESC=C1/C(=C\C=C/C)N(CCCC)C(=O)[C@@]12CCN1C[C@@H]3CC[C@H](O)[C@H](C)[C@H]3C[C@H]12
InChIInChI=1S/C25H38N2O2/c1-5-7-9-21-18(4)25(24(29)27(21)13-8-6-2)12-14-26-16-19-10-11-22(28)17(3)20(19)15-23(25)26/h5,7,9,17,19-20,22-23,28H,4,6,8,10-16H2,1-3H3/b7-5-,21-9+/t17-,19+,20-,22+,23+,25+/m1/s1
InChIKeySJKWGEODKWTTTE-IEUMDRHTSA-N
XLogP4.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one 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,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one?
The IUPAC name of (1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one (CID 139426531) is (1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one.
What is the SMILES notation for (1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one?
The canonical SMILES for (1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one is C=C1/C(=C\C=C/C)N(CCCC)C(=O)[C@@]12CCN1C[C@@H]3CC[C@H](O)[C@H](C)[C@H]3C[C@H]12.
What is the InChIKey of (1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one?
The InChIKey is SJKWGEODKWTTTE-IEUMDRHTSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-5-7-9-21-18(4)25(24(29)27(21)13-8-6-2)12-14-26-16-19-10-11-22(28)17(3)20(19)15-23(25)26/h5,7,9,17,19-20,22-23,28H,4,6,8,10-16H2,1-3H3/b7-5-,21-9+/t17-,19+,20-,22+,23+,25+/m1/s1.
What are the key properties of (1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one?
(1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one has a molecular weight of 398.59 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5'E,5aR,8S,9R,9aS,10aS)-5'-[(Z)-but-2-enylidene]-1'-butyl-8-hydroxy-9-methyl-4'-methylidenespiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 139426531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).