(1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C20H26N3O3+ — CID 11921352

IUPAC(1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@@H]2C)C(=O)Nc2c1ccc(C)c2C
InChIInChI=1S/C20H25N3O3/c1-5-6-9-23-17(24)14-12(4)22-20(15(14)18(23)25)13-8-7-10(2)11(3)16(13)21-19(20)26/h7-8,12,14-15,22H,5-6,9H2,1-4H3,(H,21,26)/p+1/t12-,14-,15+,20+/m1/s1
InChIKeyLJLIHYGJICFFQT-AUKZQPGHSA-O
MW356.45 g/mol
LogP0.82
Rot. Bonds3

About (1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 11921352) has the molecular formula C20H26N3O3+ and a molecular weight of 356.45 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID11921352
Molecular FormulaC20H26N3O3+
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name(1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@@H]2C)C(=O)Nc2c1ccc(C)c2C
InChIInChI=1S/C20H25N3O3/c1-5-6-9-23-17(24)14-12(4)22-20(15(14)18(23)25)13-8-7-10(2)11(3)16(13)21-19(20)26/h7-8,12,14-15,22H,5-6,9H2,1-4H3,(H,21,26)/p+1/t12-,14-,15+,20+/m1/s1
InChIKeyLJLIHYGJICFFQT-AUKZQPGHSA-O
XLogP0.82
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11921350
3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate
CID 11910136
(1R,3R,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7640745
2-[(1S,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910526
3-[(1S,3S,3aS,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 7641142
3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11910141
(1R,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7642322
(1S,3R,3aR,6aS)-5-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910890
(1R,3R,3aR,6aS)-5-butyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641403
(1S,3R,3aR,6aS)-5-butyl-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910541
5-(2-methoxyethyl)-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4974838
(1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7710933

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 11921352) is (1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@@H]2C)C(=O)Nc2c1ccc(C)c2C.
What is the InChIKey of (1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is LJLIHYGJICFFQT-AUKZQPGHSA-O. The full InChI is InChI=1S/C20H25N3O3/c1-5-6-9-23-17(24)14-12(4)22-20(15(14)18(23)25)13-8-7-10(2)11(3)16(13)21-19(20)26/h7-8,12,14-15,22H,5-6,9H2,1-4H3,(H,21,26)/p+1/t12-,14-,15+,20+/m1/s1.
What are the key properties of (1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 356.45 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 11921352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).