3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide

C23H28N4O4 — CID 4834977

IUPAC3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
SMILESNC(=O)CCC1NC2(C(=O)Nc3ccccc32)C2C(=O)N(C3CCCCCC3)C(=O)C12
InChIInChI=1S/C23H28N4O4/c24-17(28)12-11-16-18-19(21(30)27(20(18)29)13-7-3-1-2-4-8-13)23(26-16)14-9-5-6-10-15(14)25-22(23)31/h5-6,9-10,13,16,18-19,26H,1-4,7-8,11-12H2,(H2,24,28)(H,25,31)
InChIKeyZDQVXJATZQRIFX-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.40
Rot. Bonds4

About 3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide

3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide (PubChem CID 4834977) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide.

Molecular Properties

Compound Name3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
PubChem CID4834977
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
SMILESNC(=O)CCC1NC2(C(=O)Nc3ccccc32)C2C(=O)N(C3CCCCCC3)C(=O)C12
InChIInChI=1S/C23H28N4O4/c24-17(28)12-11-16-18-19(21(30)27(20(18)29)13-7-3-1-2-4-8-13)23(26-16)14-9-5-6-10-15(14)25-22(23)31/h5-6,9-10,13,16,18-19,26H,1-4,7-8,11-12H2,(H2,24,28)(H,25,31)
InChIKeyZDQVXJATZQRIFX-UHFFFAOYSA-N
XLogP1.40
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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
1-benzyl-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4894550
3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 100888234
3-[(1S,3S,3aR,6aS)-7'-chloro-5-cyclopentyl-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 26909241
3-[(1R,3R,3aR,6aR)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 100850611
3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 93051887
3-[(1S,3S,3aR,6aR)-5-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 6572941
(1S,3R,3aR,6aS)-5-cyclopentyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7093381
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide?
The IUPAC name of 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) is 3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide.
What is the SMILES notation for 3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide?
The canonical SMILES for 3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide is NC(=O)CCC1NC2(C(=O)Nc3ccccc32)C2C(=O)N(C3CCCCCC3)C(=O)C12.
What is the InChIKey of 3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide?
The InChIKey is ZDQVXJATZQRIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c24-17(28)12-11-16-18-19(21(30)27(20(18)29)13-7-3-1-2-4-8-13)23(26-16)14-9-5-6-10-15(14)25-22(23)31/h5-6,9-10,13,16,18-19,26H,1-4,7-8,11-12H2,(H2,24,28)(H,25,31).
What are the key properties of 3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide?
3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide has a molecular weight of 424.50 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide is sourced from PubChem (CID 4834977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).