(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C25H25N3O6 — CID 163068120

IUPAC(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCc1cccc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21
InChIInChI=1S/C25H25N3O6/c1-3-14-5-4-6-15-21(14)26-24(32)25(15)19-18(20(27-25)12(2)29)22(30)28(23(19)31)10-13-7-8-16-17(9-13)34-11-33-16/h4-9,12,18-20,27,29H,3,10-11H2,1-2H3,(H,26,32)/t12-,18+,19-,20+,25+/m1/s1
InChIKeyCPBSHRHZWWGOEB-NMIANDEKSA-N
MW463.49 g/mol
LogP1.28
Rot. Bonds4

About (1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 163068120) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is (1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID163068120
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCc1cccc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21
InChIInChI=1S/C25H25N3O6/c1-3-14-5-4-6-15-21(14)26-24(32)25(15)19-18(20(27-25)12(2)29)22(30)28(23(19)31)10-13-7-8-16-17(9-13)34-11-33-16/h4-9,12,18-20,27,29H,3,10-11H2,1-2H3,(H,26,32)/t12-,18+,19-,20+,25+/m1/s1
InChIKeyCPBSHRHZWWGOEB-NMIANDEKSA-N
XLogP1.28
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98658706
(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41092014
(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98658438
(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163050833
(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883923
(1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690655
(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 95373387
3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163081913
(1R,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690452
2-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 26883467
2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 26883465
(1S,3R,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-6',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26916034

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 163068120) is (1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]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,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCc1cccc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21.
What is the InChIKey of (1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is CPBSHRHZWWGOEB-NMIANDEKSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-3-14-5-4-6-15-21(14)26-24(32)25(15)19-18(20(27-25)12(2)29)22(30)28(23(19)31)10-13-7-8-16-17(9-13)34-11-33-16/h4-9,12,18-20,27,29H,3,10-11H2,1-2H3,(H,26,32)/t12-,18+,19-,20+,25+/m1/s1.
What are the key properties of (1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 463.49 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 163068120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).