1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione

C29H31BrN6O3 — CID 25103008

About 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione

1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 25103008) has the molecular formula C29H31BrN6O3 and a molecular weight of 591.51 g/mol. Its IUPAC name is 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
• PubChem CID: 25103008
• Molecular Formula: C29H31BrN6O3
• Molecular Weight: 591.51 g/mol
• Exact Mass: 590.16
• IUPAC Name: 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
• SMILES: CC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)c3ccc(Br)cc3n2)C1=O
• InChI: InChI=1S/C29H31BrN6O3/c1-18-19(2)28(38)36(27(18)37)32-26-15-21(24-10-7-22(30)16-25(24)31-26)17-34-11-13-35(14-12-34)29(39)20-5-8-23(9-6-20)33(3)4/h5-10,15-16H,11-14,17H2,1-4H3,(H,31,32)
• InChIKey: CTHGLBVKHNKSPN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 89.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?

The IUPAC name of 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione (CID 25103008) is 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione.

What is the SMILES notation for 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?

The canonical SMILES for 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(Nc2cc(CN3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)c3ccc(Br)cc3n2)C1=O.

What is the InChIKey of 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?

The InChIKey is CTHGLBVKHNKSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN6O3/c1-18-19(2)28(38)36(27(18)37)32-26-15-21(24-10-7-22(30)16-25(24)31-26)17-34-11-13-35(14-12-34)29(39)20-5-8-23(9-6-20)33(3)4/h5-10,15-16H,11-14,17H2,1-4H3,(H,31,32).

What are the key properties of 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione?

1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 591.51 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-bromo-4-[[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 25103008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).