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

C23H27N3 — CID 24743472

IUPAC4-[4-[(3aR,6aR)-5-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESCC(C)CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIInChI=1S/C23H27N3/c1-17(2)14-25-15-21-11-12-26(23(21)16-25)22-9-7-20(8-10-22)19-5-3-18(13-24)4-6-19/h3-10,17,21,23H,11-12,14-16H2,1-2H3/t21-,23+/m1/s1
InChIKeyLRDJLTAHLHTZGY-GGAORHGYSA-N
MW345.49 g/mol
LogP4.39
Rot. Bonds4

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

4-[4-[(3aR,6aR)-5-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (PubChem CID 24743472) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[4-[(3aR,6aR)-5-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3aR,6aR)-5-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
PubChem CID24743472
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Name4-[4-[(3aR,6aR)-5-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESCC(C)CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIInChI=1S/C23H27N3/c1-17(2)14-25-15-21-11-12-26(23(21)16-25)22-9-7-20(8-10-22)19-5-3-18(13-24)4-6-19/h3-10,17,21,23H,11-12,14-16H2,1-2H3/t21-,23+/m1/s1
InChIKeyLRDJLTAHLHTZGY-GGAORHGYSA-N
XLogP4.39
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.39
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-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3aR,6aR)-5-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (CID 24743472) is 4-[4-[(3aR,6aR)-5-(2-methylpropyl)-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-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3aR,6aR)-5-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is CC(C)CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1.
What is the InChIKey of 4-[4-[(3aR,6aR)-5-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The InChIKey is LRDJLTAHLHTZGY-GGAORHGYSA-N. The full InChI is InChI=1S/C23H27N3/c1-17(2)14-25-15-21-11-12-26(23(21)16-25)22-9-7-20(8-10-22)19-5-3-18(13-24)4-6-19/h3-10,17,21,23H,11-12,14-16H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of 4-[4-[(3aR,6aR)-5-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
4-[4-[(3aR,6aR)-5-(2-methylpropyl)-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 4.39, 4 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-(2-methylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 24743472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).