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

C26H29N3O — CID 171912595

IUPAC2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C[C@H]2CN(C(=O)C3CCCC3)[C@@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C26H29N3O/c27-14-21-12-6-7-13-22(21)15-28-16-23-17-29(26(30)20-10-4-5-11-20)25(24(23)18-28)19-8-2-1-3-9-19/h1-3,6-9,12-13,20,23-25H,4-5,10-11,15-18H2/t23-,24-,25-/m0/s1
InChIKeyRTORRIOQTNQPKU-SDHOMARFSA-N
MW399.54 g/mol
LogP4.38
Rot. Bonds4

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

2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile (PubChem CID 171912595) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
PubChem CID171912595
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C[C@H]2CN(C(=O)C3CCCC3)[C@@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C26H29N3O/c27-14-21-12-6-7-13-22(21)15-28-16-23-17-29(26(30)20-10-4-5-11-20)25(24(23)18-28)19-8-2-1-3-9-19/h1-3,6-9,12-13,20,23-25H,4-5,10-11,15-18H2/t23-,24-,25-/m0/s1
InChIKeyRTORRIOQTNQPKU-SDHOMARFSA-N
XLogP4.38
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride
CID 171325140
3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one
CID 171907087
[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170504412
[(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone
CID 171911549
1-[(3aR,4S,6aS)-5-(cyclobutanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 170502997
2-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 56810172
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348
2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137334393
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 171906443
2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
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2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile (CID 171912595) is 2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C[C@H]2CN(C(=O)C3CCCC3)[C@@H](c3ccccc3)[C@H]2C1.
What is the InChIKey of 2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
The InChIKey is RTORRIOQTNQPKU-SDHOMARFSA-N. The full InChI is InChI=1S/C26H29N3O/c27-14-21-12-6-7-13-22(21)15-28-16-23-17-29(26(30)20-10-4-5-11-20)25(24(23)18-28)19-8-2-1-3-9-19/h1-3,6-9,12-13,20,23-25H,4-5,10-11,15-18H2/t23-,24-,25-/m0/s1.
What are the key properties of 2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile has a molecular weight of 399.54 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 171912595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).