4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile

C23H27N3 — CID 24743990

IUPAC4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESCCCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIInChI=1S/C23H27N3/c1-2-3-13-25-16-21-12-14-26(23(21)17-25)22-10-8-20(9-11-22)19-6-4-18(15-24)5-7-19/h4-11,21,23H,2-3,12-14,16-17H2,1H3/t21-,23+/m1/s1
InChIKeyAVRQZFFARCUFNZ-GGAORHGYSA-N
MW345.49 g/mol
LogP4.54
Rot. Bonds5

About 4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile

4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (PubChem CID 24743990) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
PubChem CID24743990
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Name4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESCCCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIInChI=1S/C23H27N3/c1-2-3-13-25-16-21-12-14-26(23(21)17-25)22-10-8-20(9-11-22)19-6-4-18(15-24)5-7-19/h4-11,21,23H,2-3,12-14,16-17H2,1H3/t21-,23+/m1/s1
InChIKeyAVRQZFFARCUFNZ-GGAORHGYSA-N
XLogP4.54
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (CID 24743990) is 4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is CCCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1.
What is the InChIKey of 4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The InChIKey is AVRQZFFARCUFNZ-GGAORHGYSA-N. The full InChI is InChI=1S/C23H27N3/c1-2-3-13-25-16-21-12-14-26(23(21)17-25)22-10-8-20(9-11-22)19-6-4-18(15-24)5-7-19/h4-11,21,23H,2-3,12-14,16-17H2,1H3/t21-,23+/m1/s1.
What are the key properties of 4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile has a molecular weight of 345.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aR,6aR)-5-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 24743990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).