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

C22H25N3 — CID 24743988

IUPAC4-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESCC(C)N1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIInChI=1S/C22H25N3/c1-16(2)24-14-20-11-12-25(22(20)15-24)21-9-7-19(8-10-21)18-5-3-17(13-23)4-6-18/h3-10,16,20,22H,11-12,14-15H2,1-2H3/t20-,22+/m1/s1
InChIKeyMMWVEAWQNYFYOU-IRLDBZIGSA-N
MW331.46 g/mol
LogP4.14
Rot. Bonds3

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

4-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (PubChem CID 24743988) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
PubChem CID24743988
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name4-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESCC(C)N1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIInChI=1S/C22H25N3/c1-16(2)24-14-20-11-12-25(22(20)15-24)21-9-7-19(8-10-21)18-5-3-17(13-23)4-6-18/h3-10,16,20,22H,11-12,14-15H2,1-2H3/t20-,22+/m1/s1
InChIKeyMMWVEAWQNYFYOU-IRLDBZIGSA-N
XLogP4.14
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (CID 24743988) is 4-[4-[(3aR,6aR)-5-propan-2-yl-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-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is CC(C)N1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1.
What is the InChIKey of 4-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The InChIKey is MMWVEAWQNYFYOU-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H25N3/c1-16(2)24-14-20-11-12-25(22(20)15-24)21-9-7-19(8-10-21)18-5-3-17(13-23)4-6-18/h3-10,16,20,22H,11-12,14-15H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of 4-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
4-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile has a molecular weight of 331.46 g/mol, XLogP of 4.14, 3 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-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 24743988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).