(3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

C23H20ClN3O6 — CID 41029563

IUPAC(3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@@H]2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O6/c1-33-17-9-8-14(27(31)32)11-16(17)26-22(29)18-15-3-2-10-25(15)20(19(18)23(26)30)21(28)12-4-6-13(24)7-5-12/h4-9,11,15,18-20H,2-3,10H2,1H3/t15-,18-,19+,20-/m0/s1
InChIKeyPVYHLQMIDHACIG-QLIIJSOBSA-N
MW469.88 g/mol
LogP3.09
Rot. Bonds5

About (3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

(3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 41029563) has the molecular formula C23H20ClN3O6 and a molecular weight of 469.88 g/mol. Its IUPAC name is (3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID41029563
Molecular FormulaC23H20ClN3O6
Molecular Weight469.88 g/mol
Exact Mass469.10
IUPAC Name(3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@@H]2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O6/c1-33-17-9-8-14(27(31)32)11-16(17)26-22(29)18-15-3-2-10-25(15)20(19(18)23(26)30)21(28)12-4-6-13(24)7-5-12/h4-9,11,15,18-20H,2-3,10H2,1H3/t15-,18-,19+,20-/m0/s1
InChIKeyPVYHLQMIDHACIG-QLIIJSOBSA-N
XLogP3.09
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4905320
(3aS,4S,8aR,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-4-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99983154
(3aR,4S,8aS,8bS)-4-benzoyl-2-(2-methoxy-4-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 93225478
4-benzoyl-2-(2-methoxy-4-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4910194
(3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-4-(4-fluorobenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 98196250
(3aS,4S,8aR,8bS)-4-benzoyl-2-(5-chloro-2-methoxyphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99982806
(3aR,4S,8aR,8bR)-4-benzoyl-2-(2-methyl-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 6354890
(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
(3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 98493893
(3aR,4S,9aR,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 98493897
(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
(10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 100569026

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of (3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 41029563) is (3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for (3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for (3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@@H]2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is PVYHLQMIDHACIG-QLIIJSOBSA-N. The full InChI is InChI=1S/C23H20ClN3O6/c1-33-17-9-8-14(27(31)32)11-16(17)26-22(29)18-15-3-2-10-25(15)20(19(18)23(26)30)21(28)12-4-6-13(24)7-5-12/h4-9,11,15,18-20H,2-3,10H2,1H3/t15-,18-,19+,20-/m0/s1.
What are the key properties of (3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
(3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 469.88 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 41029563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).