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

C32H31BrN2O3 — CID 56992057

IUPAC4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
SMILESO=C1C2C(C3CCCN3C2c2ccc(Br)cc2)C(c2ccccc2)N1C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C32H31BrN2O3/c33-24-15-13-23(14-16-24)30-29-28(25-12-7-17-34(25)30)31(22-10-5-2-6-11-22)35(32(29)36)26(27-19-37-20-38-27)18-21-8-3-1-4-9-21/h1-6,8-11,13-16,19,25-26,28-31H,7,12,17-18,20H2
InChIKeyWVJGAASBXMUZJO-UHFFFAOYSA-N
MW571.52 g/mol
LogP6.24
Rot. Bonds6

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

4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one (PubChem CID 56992057) has the molecular formula C32H31BrN2O3 and a molecular weight of 571.52 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
PubChem CID56992057
Molecular FormulaC32H31BrN2O3
Molecular Weight571.52 g/mol
Exact Mass570.15
IUPAC Name4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
SMILESO=C1C2C(C3CCCN3C2c2ccc(Br)cc2)C(c2ccccc2)N1C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C32H31BrN2O3/c33-24-15-13-23(14-16-24)30-29-28(25-12-7-17-34(25)30)31(22-10-5-2-6-11-22)35(32(29)36)26(27-19-37-20-38-27)18-21-8-3-1-4-9-21/h1-6,8-11,13-16,19,25-26,28-31H,7,12,17-18,20H2
InChIKeyWVJGAASBXMUZJO-UHFFFAOYSA-N
XLogP6.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The IUPAC name of 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one (CID 56992057) is 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The canonical SMILES for 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one is O=C1C2C(C3CCCN3C2c2ccc(Br)cc2)C(c2ccccc2)N1C(Cc1ccccc1)C1=COCO1.
What is the InChIKey of 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The InChIKey is WVJGAASBXMUZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN2O3/c33-24-15-13-23(14-16-24)30-29-28(25-12-7-17-34(25)30)31(22-10-5-2-6-11-22)35(32(29)36)26(27-19-37-20-38-27)18-21-8-3-1-4-9-21/h1-6,8-11,13-16,19,25-26,28-31H,7,12,17-18,20H2.
What are the key properties of 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one has a molecular weight of 571.52 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one is sourced from PubChem (CID 56992057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).