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

C23H25N3 — CID 24743473

IUPAC4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(N3CC[C@@H]4CN(CC5CC5)C[C@@H]43)cc2)cc1
InChIInChI=1S/C23H25N3/c24-13-17-3-5-19(6-4-17)20-7-9-22(10-8-20)26-12-11-21-15-25(16-23(21)26)14-18-1-2-18/h3-10,18,21,23H,1-2,11-12,14-16H2/t21-,23+/m1/s1
InChIKeyXEUBHDVWPSGZRK-GGAORHGYSA-N
MW343.47 g/mol
LogP4.15
Rot. Bonds4

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

4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (PubChem CID 24743473) has the molecular formula C23H25N3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
PubChem CID24743473
Molecular FormulaC23H25N3
Molecular Weight343.47 g/mol
Exact Mass343.20
IUPAC Name4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(N3CC[C@@H]4CN(CC5CC5)C[C@@H]43)cc2)cc1
InChIInChI=1S/C23H25N3/c24-13-17-3-5-19(6-4-17)20-7-9-22(10-8-20)26-12-11-21-15-25(16-23(21)26)14-18-1-2-18/h3-10,18,21,23H,1-2,11-12,14-16H2/t21-,23+/m1/s1
InChIKeyXEUBHDVWPSGZRK-GGAORHGYSA-N
XLogP4.15
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.15
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-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (CID 24743473) is 4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(N3CC[C@@H]4CN(CC5CC5)C[C@@H]43)cc2)cc1.
What is the InChIKey of 4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The InChIKey is XEUBHDVWPSGZRK-GGAORHGYSA-N. The full InChI is InChI=1S/C23H25N3/c24-13-17-3-5-19(6-4-17)20-7-9-22(10-8-20)26-12-11-21-15-25(16-23(21)26)14-18-1-2-18/h3-10,18,21,23H,1-2,11-12,14-16H2/t21-,23+/m1/s1.
What are the key properties of 4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile has a molecular weight of 343.47 g/mol, XLogP of 4.15, 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-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 24743473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).