2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one

C29H31BrN2O3 — CID 70302814

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one
SMILESO=C1C2C(=C3CCCN3C2c2ccc(Br)cc2)C(C2CCCCC2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C29H31BrN2O3/c30-21-11-9-20(10-12-21)28-26-25(22-7-4-14-31(22)28)27(19-5-2-1-3-6-19)32(29(26)33)16-18-8-13-23-24(15-18)35-17-34-23/h8-13,15,19,26-28H,1-7,14,16-17H2
InChIKeyRUSRXDMQWQPKDQ-UHFFFAOYSA-N
MW535.48 g/mol
LogP6.19
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one

2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one (PubChem CID 70302814) has the molecular formula C29H31BrN2O3 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one
PubChem CID70302814
Molecular FormulaC29H31BrN2O3
Molecular Weight535.48 g/mol
Exact Mass534.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one
SMILESO=C1C2C(=C3CCCN3C2c2ccc(Br)cc2)C(C2CCCCC2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C29H31BrN2O3/c30-21-11-9-20(10-12-21)28-26-25(22-7-4-14-31(22)28)27(19-5-2-1-3-6-19)32(29(26)33)16-18-8-13-23-24(15-18)35-17-34-23/h8-13,15,19,26-28H,1-7,14,16-17H2
InChIKeyRUSRXDMQWQPKDQ-UHFFFAOYSA-N
XLogP6.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one (CID 70302814) is 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one is O=C1C2C(=C3CCCN3C2c2ccc(Br)cc2)C(C2CCCCC2)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one?
The InChIKey is RUSRXDMQWQPKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2O3/c30-21-11-9-20(10-12-21)28-26-25(22-7-4-14-31(22)28)27(19-5-2-1-3-6-19)32(29(26)33)16-18-8-13-23-24(15-18)35-17-34-23/h8-13,15,19,26-28H,1-7,14,16-17H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one?
2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one has a molecular weight of 535.48 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-1-cyclohexyl-1,3a,4,6,7,8-hexahydropyrrolo[3,4-a]pyrrolizin-3-one is sourced from PubChem (CID 70302814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).