[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone

C24H27Br2N5O5 — CID 175632521

About [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone

[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone (PubChem CID 175632521) has the molecular formula C24H27Br2N5O5 and a molecular weight of 625.32 g/mol. Its IUPAC name is [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
• PubChem CID: 175632521
• Molecular Formula: C24H27Br2N5O5
• Molecular Weight: 625.32 g/mol
• Exact Mass: 623.04
• IUPAC Name: [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
• SMILES: CC1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2NC2CN(C(=O)c3cncc(Br)c3)CC2(C)C)CCO1
• InChI: InChI=1S/C24H27Br2N5O5/c1-14-11-29(4-5-36-14)23(33)18-7-16(25)8-19(31(34)35)21(18)28-20-12-30(13-24(20,2)3)22(32)15-6-17(26)10-27-9-15/h6-10,14,20,28H,4-5,11-13H2,1-3H3
• InChIKey: YYEJMGZLJUCJHI-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 117.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.32
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?

The IUPAC name of [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone (CID 175632521) is [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone.

What is the SMILES notation for [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?

The canonical SMILES for [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone is CC1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2NC2CN(C(=O)c3cncc(Br)c3)CC2(C)C)CCO1.

What is the InChIKey of [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?

The InChIKey is YYEJMGZLJUCJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Br2N5O5/c1-14-11-29(4-5-36-14)23(33)18-7-16(25)8-19(31(34)35)21(18)28-20-12-30(13-24(20,2)3)22(32)15-6-17(26)10-27-9-15/h6-10,14,20,28H,4-5,11-13H2,1-3H3.

What are the key properties of [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?

[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone has a molecular weight of 625.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone is sourced from PubChem (CID 175632521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).