3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile

C21H26N4O4S — CID 124800193

IUPAC3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile
SMILESCCN1C(=O)[C@@H]2CN(C(C)=O)C[C@@H]2C12CCN(S(=O)(=O)c1cccc(C#N)c1)CC2
InChIInChI=1S/C21H26N4O4S/c1-3-25-20(27)18-13-23(15(2)26)14-19(18)21(25)7-9-24(10-8-21)30(28,29)17-6-4-5-16(11-17)12-22/h4-6,11,18-19H,3,7-10,13-14H2,1-2H3/t18-,19+/m1/s1
InChIKeyLJVLZVZGYWAMPJ-MOPGFXCFSA-N
MW430.53 g/mol
LogP1.04
Rot. Bonds3

About 3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile

3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile (PubChem CID 124800193) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile
PubChem CID124800193
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile
SMILESCCN1C(=O)[C@@H]2CN(C(C)=O)C[C@@H]2C12CCN(S(=O)(=O)c1cccc(C#N)c1)CC2
InChIInChI=1S/C21H26N4O4S/c1-3-25-20(27)18-13-23(15(2)26)14-19(18)21(25)7-9-24(10-8-21)30(28,29)17-6-4-5-16(11-17)12-22/h4-6,11,18-19H,3,7-10,13-14H2,1-2H3/t18-,19+/m1/s1
InChIKeyLJVLZVZGYWAMPJ-MOPGFXCFSA-N
XLogP1.04
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile with MolForge

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Related Compounds

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CID 124802768
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
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3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
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CID 97439206
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
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3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
CID 63845406
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
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3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
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3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile
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3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile (CID 124800193) is 3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile is CCN1C(=O)[C@@H]2CN(C(C)=O)C[C@@H]2C12CCN(S(=O)(=O)c1cccc(C#N)c1)CC2.
What is the InChIKey of 3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile?
The InChIKey is LJVLZVZGYWAMPJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-3-25-20(27)18-13-23(15(2)26)14-19(18)21(25)7-9-24(10-8-21)30(28,29)17-6-4-5-16(11-17)12-22/h4-6,11,18-19H,3,7-10,13-14H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile?
3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile has a molecular weight of 430.53 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile is sourced from PubChem (CID 124800193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).