(3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

C32H24BrN3O7 — CID 99670736

IUPAC(3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4C)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br
InChIInChI=1S/C32H24BrN3O7/c1-17-8-10-21(36(41)42)16-23(17)35-31(39)26-24-15-20(29(37)18-6-4-3-5-7-18)12-13-34(24)28(27(26)32(35)40)30(38)19-9-11-25(43-2)22(33)14-19/h3-16,24,26-28H,1-2H3/t24-,26-,27+,28-/m0/s1
InChIKeyUZLVCTGOFWGVQO-WOHWVRMTSA-N
MW642.46 g/mol
LogP5.05
Rot. Bonds7

About (3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

(3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 99670736) has the molecular formula C32H24BrN3O7 and a molecular weight of 642.46 g/mol. Its IUPAC name is (3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
PubChem CID99670736
Molecular FormulaC32H24BrN3O7
Molecular Weight642.46 g/mol
Exact Mass641.08
IUPAC Name(3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4C)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br
InChIInChI=1S/C32H24BrN3O7/c1-17-8-10-21(36(41)42)16-23(17)35-31(39)26-24-15-20(29(37)18-6-4-3-5-7-18)12-13-34(24)28(27(26)32(35)40)30(38)19-9-11-25(43-2)22(33)14-19/h3-16,24,26-28H,1-2H3/t24-,26-,27+,28-/m0/s1
InChIKeyUZLVCTGOFWGVQO-WOHWVRMTSA-N
XLogP5.05
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-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

(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
(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
8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 3327714
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 100890176
(10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98456082
8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 4921571
(1S,11R,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98455982
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(2,4-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 100865738
(3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(2-fluorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 124894804
(1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98454650
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 6581163
(3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 124894036

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
The IUPAC name of (3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 99670736) is (3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.
What is the SMILES notation for (3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
The canonical SMILES for (3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4C)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br.
What is the InChIKey of (3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
The InChIKey is UZLVCTGOFWGVQO-WOHWVRMTSA-N. The full InChI is InChI=1S/C32H24BrN3O7/c1-17-8-10-21(36(41)42)16-23(17)35-31(39)26-24-15-20(29(37)18-6-4-3-5-7-18)12-13-34(24)28(27(26)32(35)40)30(38)19-9-11-25(43-2)22(33)14-19/h3-16,24,26-28H,1-2H3/t24-,26-,27+,28-/m0/s1.
What are the key properties of (3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
(3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 642.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 99670736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).