2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile

C23H25N3O — CID 70705116

IUPAC2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1C[C@@H]2CCN(CCCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C23H25N3O/c24-15-19-10-4-5-11-21(19)23(27)26-16-20-12-14-25(22(20)17-26)13-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,20,22H,6,9,12-14,16-17H2/t20-,22+/m0/s1
InChIKeyKGSSTJHHSVTNDV-RBBKRZOGSA-N
MW359.47 g/mol
LogP3.34
Rot. Bonds5

About 2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile

2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile (PubChem CID 70705116) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile
PubChem CID70705116
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1C[C@@H]2CCN(CCCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C23H25N3O/c24-15-19-10-4-5-11-21(19)23(27)26-16-20-12-14-25(22(20)17-26)13-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,20,22H,6,9,12-14,16-17H2/t20-,22+/m0/s1
InChIKeyKGSSTJHHSVTNDV-RBBKRZOGSA-N
XLogP3.34
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile?
The IUPAC name of 2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile (CID 70705116) is 2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)N1C[C@@H]2CCN(CCCc3ccccc3)[C@@H]2C1.
What is the InChIKey of 2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile?
The InChIKey is KGSSTJHHSVTNDV-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H25N3O/c24-15-19-10-4-5-11-21(19)23(27)26-16-20-12-14-25(22(20)17-26)13-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,20,22H,6,9,12-14,16-17H2/t20-,22+/m0/s1.
What are the key properties of 2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile?
2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile has a molecular weight of 359.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-1-(3-phenylpropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]benzonitrile is sourced from PubChem (CID 70705116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).