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

C25H27N3O4 — CID 162869608

IUPAC(1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1ccc2c(c1C)NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C25H27N3O4/c1-13-9-10-17-20(14(13)2)26-24(32)25(17)19-18(21(27-25)15(3)29)22(30)28(23(19)31)12-11-16-7-5-4-6-8-16/h4-10,15,18-19,21,27,29H,11-12H2,1-3H3,(H,26,32)/t15-,18+,19-,21+,25+/m1/s1
InChIKeyOJLSSLQLXZDJDV-HUKVXRPSSA-N
MW433.51 g/mol
LogP1.65
Rot. Bonds4

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

(1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 162869608) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)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)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID162869608
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1ccc2c(c1C)NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C25H27N3O4/c1-13-9-10-17-20(14(13)2)26-24(32)25(17)19-18(21(27-25)15(3)29)22(30)28(23(19)31)12-11-16-7-5-4-6-8-16/h4-10,15,18-19,21,27,29H,11-12H2,1-3H3,(H,26,32)/t15-,18+,19-,21+,25+/m1/s1
InChIKeyOJLSSLQLXZDJDV-HUKVXRPSSA-N
XLogP1.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)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

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CID 163081964
(1S,3S,3aR,6aS)-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690473
(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
1-[(4-hydroxyphenyl)methyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4838862
(1R,3S,3aR,6aS)-6',7'-dimethyl-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 26883360
(1S,3R,3aR,6aS)-6',7'-dimethyl-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 26883354
5'-bromo-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4870301
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CID 4839752
(1S,3R,3aR,6aR)-5'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163025161
(1R,3S,3aR,6aS)-5'-ethyl-1-[(1R)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26879790
(1R,3R,3aR,6aS)-5'-fluoro-1-[(1S)-1-hydroxyethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41075082
6'-chloro-1,7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4970230

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)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)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 162869608) is (1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)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)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)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)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is OJLSSLQLXZDJDV-HUKVXRPSSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-13-9-10-17-20(14(13)2)26-24(32)25(17)19-18(21(27-25)15(3)29)22(30)28(23(19)31)12-11-16-7-5-4-6-8-16/h4-10,15,18-19,21,27,29H,11-12H2,1-3H3,(H,26,32)/t15-,18+,19-,21+,25+/m1/s1.
What are the key properties of (1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 433.51 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 162869608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).