(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

C23H21ClN2O3 — CID 7174830

IUPAC(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@H]32)cc1
InChIInChI=1S/C23H21ClN2O3/c1-13-4-10-16(11-5-13)26-22(28)18-17-3-2-12-25(17)20(19(18)23(26)29)21(27)14-6-8-15(24)9-7-14/h4-11,17-20H,2-3,12H2,1H3/t17-,18+,19+,20+/m1/s1
InChIKeyDNFVZNPHOQSYCX-FYQPLNBISA-N
MW408.89 g/mol
LogP3.48
Rot. Bonds3

About (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

(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 (PubChem CID 7174830) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7174830
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@H]32)cc1
InChIInChI=1S/C23H21ClN2O3/c1-13-4-10-16(11-5-13)26-22(28)18-17-3-2-12-25(17)20(19(18)23(26)29)21(27)14-6-8-15(24)9-7-14/h4-11,17-20H,2-3,12H2,1H3/t17-,18+,19+,20+/m1/s1
InChIKeyDNFVZNPHOQSYCX-FYQPLNBISA-N
XLogP3.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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,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
(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
(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-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99983625
(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,8aS,8bR)-4-(4-chlorobenzoyl)-2-(3,4-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7741082
(3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 51458905
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is DNFVZNPHOQSYCX-FYQPLNBISA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-13-4-10-16(11-5-13)26-22(28)18-17-3-2-12-25(17)20(19(18)23(26)29)21(27)14-6-8-15(24)9-7-14/h4-11,17-20H,2-3,12H2,1H3/t17-,18+,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.89 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7174830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).