(1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C21H19N3O4 — CID 6353084

IUPAC(1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1[C@H]2[C@H](CO)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H19N3O4/c25-11-15-16-17(19(27)24(18(16)26)10-12-6-2-1-3-7-12)21(23-15)13-8-4-5-9-14(13)22-20(21)28/h1-9,15-17,23,25H,10-11H2,(H,22,28)/t15-,16-,17-,21-/m0/s1
InChIKeyHQQYQASDYPZIRL-IAGYGMIVSA-N
MW377.40 g/mol
LogP0.60
Rot. Bonds3

About (1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 6353084) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is (1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID6353084
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name(1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1[C@H]2[C@H](CO)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H19N3O4/c25-11-15-16-17(19(27)24(18(16)26)10-12-6-2-1-3-7-12)21(23-15)13-8-4-5-9-14(13)22-20(21)28/h1-9,15-17,23,25H,10-11H2,(H,22,28)/t15-,16-,17-,21-/m0/s1
InChIKeyHQQYQASDYPZIRL-IAGYGMIVSA-N
XLogP0.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,3aR,6aS)-5-benzyl-1-[(2R)-butan-2-yl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7094058
3-[(1S,3S,3aR,6aS)-5-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 40824892
3-[(1S,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 40824896
2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 40991097
(1R,3S,3aR,6aS)-1-benzyl-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910077
(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163045474
(1S,3S,3aR,6aR)-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162876602
(1R,3R,3aR,6aS)-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40825112
(1R,3R,3aR,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40825337
3-[(1S,3S,3aR,6aR)-5-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 6572941
3-[(1S,3R,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11909991
(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 2161969

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 6353084) is (1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1[C@H]2[C@H](CO)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is HQQYQASDYPZIRL-IAGYGMIVSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-11-15-16-17(19(27)24(18(16)26)10-12-6-2-1-3-7-12)21(23-15)13-8-4-5-9-14(13)22-20(21)28/h1-9,15-17,23,25H,10-11H2,(H,22,28)/t15-,16-,17-,21-/m0/s1.
What are the key properties of (1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 377.40 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 6353084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).