(1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C21H27N3O5 — CID 7646265

IUPAC(1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCCN1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O
InChIInChI=1S/C21H27N3O5/c1-10-8-11(2)16-13(9-10)21(20(28)22-16)15-14(17(23-21)12(3)25)18(26)24(19(15)27)6-5-7-29-4/h8-9,12,14-15,17,23,25H,5-7H2,1-4H3,(H,22,28)/t12-,14+,15+,17-,21-/m1/s1
InChIKeyWPGWRFVWPFNPQG-FYHWZQTJSA-N
MW401.46 g/mol
LogP0.44
Rot. Bonds5

About (1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7646265) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID7646265
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCCN1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O
InChIInChI=1S/C21H27N3O5/c1-10-8-11(2)16-13(9-10)21(20(28)22-16)15-14(17(23-21)12(3)25)18(26)24(19(15)27)6-5-7-29-4/h8-9,12,14-15,17,23,25H,5-7H2,1-4H3,(H,22,28)/t12-,14+,15+,17-,21-/m1/s1
InChIKeyWPGWRFVWPFNPQG-FYHWZQTJSA-N
XLogP0.44
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[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

(1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774748
(1R,3S,3aR,6aS)-5'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98655480
(1S,3S,3aR,6aS)-5'-chloro-1-[(1R)-1-hydroxyethyl]-5-(2-methoxyethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642197
(1R,3S,3aR,6aS)-7'-chloro-1-[(1R)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7640676
(1R,3R,3aR,6aS)-7'-chloro-1-[(1R)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7640674
(1R,3S,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163014796
(1R,3R,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6573323
5-butan-2-yl-1-(1-hydroxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4898976
(1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40916581
(1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7646264
5'-fluoro-1-(1-hydroxyethyl)-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4894041
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 7646265) is (1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COCCCN1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O.
What is the InChIKey of (1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is WPGWRFVWPFNPQG-FYHWZQTJSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-10-8-11(2)16-13(9-10)21(20(28)22-16)15-14(17(23-21)12(3)25)18(26)24(19(15)27)6-5-7-29-4/h8-9,12,14-15,17,23,25H,5-7H2,1-4H3,(H,22,28)/t12-,14+,15+,17-,21-/m1/s1.
What are the key properties of (1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 401.46 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7646265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).