4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

C33H31N3O3 — CID 57080013

IUPAC4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2C3C(=O)N(C(Cc4ccccc4)C4=COCO4)C(c4ccccc4)C3C3CCCN32)cc1
InChIInChI=1S/C33H31N3O3/c34-19-23-13-15-25(16-14-23)31-30-29(26-12-7-17-35(26)31)32(24-10-5-2-6-11-24)36(33(30)37)27(28-20-38-21-39-28)18-22-8-3-1-4-9-22/h1-6,8-11,13-16,20,26-27,29-32H,7,12,17-18,21H2
InChIKeyCENYYZITLUVTRS-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.35
Rot. Bonds6

About 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (PubChem CID 57080013) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
PubChem CID57080013
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2C3C(=O)N(C(Cc4ccccc4)C4=COCO4)C(c4ccccc4)C3C3CCCN32)cc1
InChIInChI=1S/C33H31N3O3/c34-19-23-13-15-25(16-14-23)31-30-29(26-12-7-17-35(26)31)32(24-10-5-2-6-11-24)36(33(30)37)27(28-20-38-21-39-28)18-22-8-3-1-4-9-22/h1-6,8-11,13-16,20,26-27,29-32H,7,12,17-18,21H2
InChIKeyCENYYZITLUVTRS-UHFFFAOYSA-N
XLogP5.35
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (CID 57080013) is 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is N#Cc1ccc(C2C3C(=O)N(C(Cc4ccccc4)C4=COCO4)C(c4ccccc4)C3C3CCCN32)cc1.
What is the InChIKey of 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The InChIKey is CENYYZITLUVTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c34-19-23-13-15-25(16-14-23)31-30-29(26-12-7-17-35(26)31)32(24-10-5-2-6-11-24)36(33(30)37)27(28-20-38-21-39-28)18-22-8-3-1-4-9-22/h1-6,8-11,13-16,20,26-27,29-32H,7,12,17-18,21H2.
What are the key properties of 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile has a molecular weight of 517.63 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is sourced from PubChem (CID 57080013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).