(1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C29H33N3O3 — CID 162891897

IUPAC(1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@@H]21
InChIInChI=1S/C29H33N3O3/c1-2-19-13-10-16-21-25(19)30-28(35)29(21)24-23(22(31-29)17-18-11-6-5-7-12-18)26(33)32(27(24)34)20-14-8-3-4-9-15-20/h5-7,10-13,16,20,22-24,31H,2-4,8-9,14-15,17H2,1H3,(H,30,35)/t22-,23+,24+,29+/m0/s1
InChIKeyZZJFQBONDSFONH-CMSZEEODSA-N
MW471.60 g/mol
LogP3.93
Rot. Bonds4

About (1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 162891897) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID162891897
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@@H]21
InChIInChI=1S/C29H33N3O3/c1-2-19-13-10-16-21-25(19)30-28(35)29(21)24-23(22(31-29)17-18-11-6-5-7-12-18)26(33)32(27(24)34)20-14-8-3-4-9-15-20/h5-7,10-13,16,20,22-24,31H,2-4,8-9,14-15,17H2,1H3,(H,30,35)/t22-,23+,24+,29+/m0/s1
InChIKeyZZJFQBONDSFONH-CMSZEEODSA-N
XLogP3.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[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

1-benzyl-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4894550
5-cyclopentyl-7'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4836515
1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4888154
(1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51523516
3-[(1R,3S,3aS,6aS)-5-cycloheptyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 125307119
(1R,3S,3aR,6aR)-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163077848
7'-ethyl-1-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4892818
2-(5-cyclopentyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
CID 4835407
3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
CID 4834977
3-[(1R,3S,3aR,6aS)-7'-ethyl-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 26915770
2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
CID 4887553
(1S,3S,3aR,6aS)-1-benzyl-5-[(2R)-butan-2-yl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910434

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 162891897) is (1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[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,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@@H]21.
What is the InChIKey of (1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is ZZJFQBONDSFONH-CMSZEEODSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-2-19-13-10-16-21-25(19)30-28(35)29(21)24-23(22(31-29)17-18-11-6-5-7-12-18)26(33)32(27(24)34)20-14-8-3-4-9-15-20/h5-7,10-13,16,20,22-24,31H,2-4,8-9,14-15,17H2,1H3,(H,30,35)/t22-,23+,24+,29+/m0/s1.
What are the key properties of (1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 471.60 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 162891897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).