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

C31H28BrN3O4 — CID 124809217

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

methyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-[4-(dimethylamino)phenyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 124809217) has the molecular formula C31H28BrN3O4 and a molecular weight of 586.49 g/mol. Its IUPAC name is methyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-[4-(dimethylamino)phenyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-[4-(dimethylamino)phenyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• PubChem CID: 124809217
• Molecular Formula: C31H28BrN3O4
• Molecular Weight: 586.49 g/mol
• Exact Mass: 585.13
• IUPAC Name: methyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-[4-(dimethylamino)phenyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• SMILES: COC(=O)[C@]1(C#N)[C@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21
• InChI: InChI=1S/C31H28BrN3O4/c1-34(2)22-13-9-20(10-14-22)27-28(29(36)21-11-15-25(38-3)23(32)17-21)35-24-8-6-5-7-19(24)12-16-26(35)31(27,18-33)30(37)39-4/h5-17,26-28H,1-4H3/t26-,27-,28+,31+/m1/s1
• InChIKey: GYNDNZJMZCWAOM-IEVQEWPMSA-N
• XLogP: 5.46
• TPSA: 82.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.49
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-[4-(dimethylamino)phenyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (CID 124809217) is methyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-[4-(dimethylamino)phenyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

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

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

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

The InChIKey is GYNDNZJMZCWAOM-IEVQEWPMSA-N. The full InChI is InChI=1S/C31H28BrN3O4/c1-34(2)22-13-9-20(10-14-22)27-28(29(36)21-11-15-25(38-3)23(32)17-21)35-24-8-6-5-7-19(24)12-16-26(35)31(27,18-33)30(37)39-4/h5-17,26-28H,1-4H3/t26-,27-,28+,31+/m1/s1.

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

methyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-[4-(dimethylamino)phenyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 586.49 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-[4-(dimethylamino)phenyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 124809217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).