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

C23H20ClN3O5 — CID 93225477

IUPAC(3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-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(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3CCCN32)cc1
InChIInChI=1S/C23H20ClN3O5/c1-12-4-6-13(7-5-12)21(28)20-19-18(16-3-2-10-25(16)20)22(29)26(23(19)30)14-8-9-15(24)17(11-14)27(31)32/h4-9,11,16,18-20H,2-3,10H2,1H3/t16-,18-,19-,20-/m1/s1
InChIKeyXMUPEQLYMANZPM-VBSBHUPXSA-N
MW453.88 g/mol
LogP3.39
Rot. Bonds4

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

(3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 93225477) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is (3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID93225477
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name(3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-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(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3CCCN32)cc1
InChIInChI=1S/C23H20ClN3O5/c1-12-4-6-13(7-5-12)21(28)20-19-18(16-3-2-10-25(16)20)22(29)26(23(19)30)14-8-9-15(24)17(11-14)27(31)32/h4-9,11,16,18-20H,2-3,10H2,1H3/t16-,18-,19-,20-/m1/s1
InChIKeyXMUPEQLYMANZPM-VBSBHUPXSA-N
XLogP3.39
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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-(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-chlorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7174830
(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,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
(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,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
2-(4-methoxyphenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4870097

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of (3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 93225477) is (3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-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 (3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for (3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-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(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3CCCN32)cc1.
What is the InChIKey of (3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is XMUPEQLYMANZPM-VBSBHUPXSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-12-4-6-13(7-5-12)21(28)20-19-18(16-3-2-10-25(16)20)22(29)26(23(19)30)14-8-9-15(24)17(11-14)27(31)32/h4-9,11,16,18-20H,2-3,10H2,1H3/t16-,18-,19-,20-/m1/s1.
What are the key properties of (3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
(3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 453.88 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8aR,8bS)-2-(4-chloro-3-nitrophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 93225477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).