methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

C29H22BrN3O6 — CID 124794179

About methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 124794179) has the molecular formula C29H22BrN3O6 and a molecular weight of 588.41 g/mol. Its IUPAC name is methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• PubChem CID: 124794179
• Molecular Formula: C29H22BrN3O6
• Molecular Weight: 588.41 g/mol
• Exact Mass: 587.07
• IUPAC Name: methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• SMILES: COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@H]21
• InChI: InChI=1S/C29H22BrN3O6/c1-38-23-13-9-19(15-21(23)30)27(34)26-25(18-7-11-20(12-8-18)33(36)37)29(16-31,28(35)39-2)24-14-10-17-5-3-4-6-22(17)32(24)26/h3-15,24-26H,1-2H3/t24-,25+,26+,29-/m0/s1
• InChIKey: ZCTCKCYSEVAWMW-OSSDZZHWSA-N
• XLogP: 5.30
• TPSA: 122.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.41
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The IUPAC name of methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (CID 124794179) is methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

What is the SMILES notation for methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The canonical SMILES for methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@H]21.

What is the InChIKey of methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The InChIKey is ZCTCKCYSEVAWMW-OSSDZZHWSA-N. The full InChI is InChI=1S/C29H22BrN3O6/c1-38-23-13-9-19(15-21(23)30)27(34)26-25(18-7-11-20(12-8-18)33(36)37)29(16-31,28(35)39-2)24-14-10-17-5-3-4-6-22(17)32(24)26/h3-15,24-26H,1-2H3/t24-,25+,26+,29-/m0/s1.

What are the key properties of methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 588.41 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 124794179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).