(3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

C25H26N2O3 — CID 7620531

IUPAC(3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3[C@H]3CCCN32)cc1
InChIInChI=1S/C25H26N2O3/c1-14-6-9-17(10-7-14)23(28)22-21-20(19-5-4-12-26(19)22)24(29)27(25(21)30)18-11-8-15(2)13-16(18)3/h6-11,13,19-22H,4-5,12H2,1-3H3/t19-,20-,21+,22-/m1/s1
InChIKeyOFZSRVMXIITFEV-YUMYIRISSA-N
MW402.49 g/mol
LogP3.45
Rot. Bonds3

About (3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

(3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 7620531) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID7620531
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3[C@H]3CCCN32)cc1
InChIInChI=1S/C25H26N2O3/c1-14-6-9-17(10-7-14)23(28)22-21-20(19-5-4-12-26(19)22)24(29)27(25(21)30)18-11-8-15(2)13-16(18)3/h6-11,13,19-22H,4-5,12H2,1-3H3/t19-,20-,21+,22-/m1/s1
InChIKeyOFZSRVMXIITFEV-YUMYIRISSA-N
XLogP3.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione with MolForge

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Related Compounds

(3aR,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7620550
(3aR,4S,8aR,8bS)-4-(4-methylbenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7631860
4-(4-methylbenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4909808
(3aR,4S,8aS,8bR)-4-(4-fluorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11909931
4-(4-fluorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4912481
(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99978935
(3aS,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7640618
(3aS,4S,8aR,8bR)-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7174830
(3aS,4S,8aR,8bS)-2-(3-chlorophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7580983
2-(4-methoxyphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4870097
(3aR,4S,8aR,8bR)-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 6357284
(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(3,5-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 124794263

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of (3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 7620531) is (3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for (3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for (3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is Cc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3[C@H]3CCCN32)cc1.
What is the InChIKey of (3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is OFZSRVMXIITFEV-YUMYIRISSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-14-6-9-17(10-7-14)23(28)22-21-20(19-5-4-12-26(19)22)24(29)27(25(21)30)18-11-8-15(2)13-16(18)3/h6-11,13,19-22H,4-5,12H2,1-3H3/t19-,20-,21+,22-/m1/s1.
What are the key properties of (3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
(3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 402.49 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8aR,8bS)-2-(2,4-dimethylphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 7620531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).