(1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid

C31H31F3N4O5 — CID 46904541

IUPAC(1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
SMILESCn1cccc1CN1CCC[C@]2(N[C@H](c3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N4O3.C2HF3O2/c1-31-16-8-14-22(31)19-32-17-9-15-29(28(32)36)24-23(25(30-29)21-12-6-3-7-13-21)26(34)33(27(24)35)18-20-10-4-2-5-11-20;3-2(4,5)1(6)7/h2-8,10-14,16,23-25,30H,9,15,17-19H2,1H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeyDGEDYKOJMRIDAU-OANXMZBQSA-N
MW596.61 g/mol
LogP3.67
Rot. Bonds5

About (1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid

(1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid (PubChem CID 46904541) has the molecular formula C31H31F3N4O5 and a molecular weight of 596.61 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
PubChem CID46904541
Molecular FormulaC31H31F3N4O5
Molecular Weight596.61 g/mol
Exact Mass596.22
IUPAC Name(1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
SMILESCn1cccc1CN1CCC[C@]2(N[C@H](c3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N4O3.C2HF3O2/c1-31-16-8-14-22(31)19-32-17-9-15-29(28(32)36)24-23(25(30-29)21-12-6-3-7-13-21)26(34)33(27(24)35)18-20-10-4-2-5-11-20;3-2(4,5)1(6)7/h2-8,10-14,16,23-25,30H,9,15,17-19H2,1H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeyDGEDYKOJMRIDAU-OANXMZBQSA-N
XLogP3.67
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid (CID 46904541) is (1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid is Cn1cccc1CN1CCC[C@]2(N[C@H](c3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
The InChIKey is DGEDYKOJMRIDAU-OANXMZBQSA-N. The full InChI is InChI=1S/C29H30N4O3.C2HF3O2/c1-31-16-8-14-22(31)19-32-17-9-15-29(28(32)36)24-23(25(30-29)21-12-6-3-7-13-21)26(34)33(27(24)35)18-20-10-4-2-5-11-20;3-2(4,5)1(6)7/h2-8,10-14,16,23-25,30H,9,15,17-19H2,1H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1.
What are the key properties of (1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
(1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid has a molecular weight of 596.61 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46904541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).