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

C30H31N3O3 — CID 57085550

IUPAC4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-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(C4CC4)C3C3CCCN32)cc1
InChIInChI=1S/C30H31N3O3/c31-16-20-8-10-21(11-9-20)28-27-26(23-7-4-14-32(23)28)29(22-12-13-22)33(30(27)34)24(25-17-35-18-36-25)15-19-5-2-1-3-6-19/h1-3,5-6,8-11,17,22-24,26-29H,4,7,12-15,18H2
InChIKeyKSUHUCBRUZVSFQ-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.39
Rot. Bonds6

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

4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (PubChem CID 57085550) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
PubChem CID57085550
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-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(C4CC4)C3C3CCCN32)cc1
InChIInChI=1S/C30H31N3O3/c31-16-20-8-10-21(11-9-20)28-27-26(23-7-4-14-32(23)28)29(22-12-13-22)33(30(27)34)24(25-17-35-18-36-25)15-19-5-2-1-3-6-19/h1-3,5-6,8-11,17,22-24,26-29H,4,7,12-15,18H2
InChIKeyKSUHUCBRUZVSFQ-UHFFFAOYSA-N
XLogP4.39
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-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-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The IUPAC name of 4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (CID 57085550) is 4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-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(C4CC4)C3C3CCCN32)cc1.
What is the InChIKey of 4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The InChIKey is KSUHUCBRUZVSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c31-16-20-8-10-21(11-9-20)28-27-26(23-7-4-14-32(23)28)29(22-12-13-22)33(30(27)34)24(25-17-35-18-36-25)15-19-5-2-1-3-6-19/h1-3,5-6,8-11,17,22-24,26-29H,4,7,12-15,18H2.
What are the key properties of 4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile has a molecular weight of 481.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is sourced from PubChem (CID 57085550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).