2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

C21H24N4O4 — CID 5390047

IUPAC2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
SMILESNC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12
InChIInChI=1S/C21H24N4O4/c22-15(26)10-14-16-17(19(28)25(18(16)27)11-6-2-1-3-7-11)21(24-14)12-8-4-5-9-13(12)23-20(21)29/h4-5,8-9,11,14,16-17,24H,1-3,6-7,10H2,(H2,22,26)(H,23,29)/t14-,16+,17-,21-/m0/s1
InChIKeyNQICCQJAXJXNTC-CCFTVXDOSA-N
MW396.45 g/mol
LogP0.62
Rot. Bonds3

About 2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 5390047) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
PubChem CID5390047
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
SMILESNC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12
InChIInChI=1S/C21H24N4O4/c22-15(26)10-14-16-17(19(28)25(18(16)27)11-6-2-1-3-7-11)21(24-14)12-8-4-5-9-13(12)23-20(21)29/h4-5,8-9,11,14,16-17,24H,1-3,6-7,10H2,(H2,22,26)(H,23,29)/t14-,16+,17-,21-/m0/s1
InChIKeyNQICCQJAXJXNTC-CCFTVXDOSA-N
XLogP0.62
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The IUPAC name of 2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 5390047) is 2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.
What is the SMILES notation for 2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The canonical SMILES for 2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12.
What is the InChIKey of 2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The InChIKey is NQICCQJAXJXNTC-CCFTVXDOSA-N. The full InChI is InChI=1S/C21H24N4O4/c22-15(26)10-14-16-17(19(28)25(18(16)27)11-6-2-1-3-7-11)21(24-14)12-8-4-5-9-13(12)23-20(21)29/h4-5,8-9,11,14,16-17,24H,1-3,6-7,10H2,(H2,22,26)(H,23,29)/t14-,16+,17-,21-/m0/s1.
What are the key properties of 2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide has a molecular weight of 396.45 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,3aR,6aS)-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is sourced from PubChem (CID 5390047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).