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

C25H26N4O4 — CID 163081503

IUPAC2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
SMILESCc1cc(C)c2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C25H26N4O4/c1-13-10-14(2)21-16(11-13)25(24(33)27-21)20-19(17(28-25)12-18(26)30)22(31)29(23(20)32)9-8-15-6-4-3-5-7-15/h3-7,10-11,17,19-20,28H,8-9,12H2,1-2H3,(H2,26,30)(H,27,33)/t17-,19-,20-,25+/m1/s1
InChIKeyHBCVETSGEQSJJA-ILDDTBCLSA-N
MW446.51 g/mol
LogP1.14
Rot. Bonds5

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

2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 163081503) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
PubChem CID163081503
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
SMILESCc1cc(C)c2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C25H26N4O4/c1-13-10-14(2)21-16(11-13)25(24(33)27-21)20-19(17(28-25)12-18(26)30)22(31)29(23(20)32)9-8-15-6-4-3-5-7-15/h3-7,10-11,17,19-20,28H,8-9,12H2,1-2H3,(H2,26,30)(H,27,33)/t17-,19-,20-,25+/m1/s1
InChIKeyHBCVETSGEQSJJA-ILDDTBCLSA-N
XLogP1.14
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide with MolForge

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Related Compounds

2-[(1R,3S,3aR,6aS)-7'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 26883347
(1R,3R,3aR,6aS)-1-benzyl-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883275
2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29094275
(1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163081407
3-[(1S,3S,3aR,6aS)-7'-chloro-5'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 26879939
2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 40825722
3-[7'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 4839765
3-[(1R,3S,3aR,6aS)-5'-chloro-7'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 26879810
2-[(1R,3R,3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 92506479
2-[(1S,3R,3aS,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 124540377
3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163082108
2-[(1R,3R,3aS,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 163080544

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The IUPAC name of 2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 163081503) is 2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.
What is the SMILES notation for 2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The canonical SMILES for 2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is Cc1cc(C)c2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2.
What is the InChIKey of 2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The InChIKey is HBCVETSGEQSJJA-ILDDTBCLSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-13-10-14(2)21-16(11-13)25(24(33)27-21)20-19(17(28-25)12-18(26)30)22(31)29(23(20)32)9-8-15-6-4-3-5-7-15/h3-7,10-11,17,19-20,28H,8-9,12H2,1-2H3,(H2,26,30)(H,27,33)/t17-,19-,20-,25+/m1/s1.
What are the key properties of 2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide has a molecular weight of 446.51 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is sourced from PubChem (CID 163081503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).