[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone

C49H51N9O9S — CID 157153369

About [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone

[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone (PubChem CID 157153369) has the molecular formula C49H51N9O9S and a molecular weight of 942.07 g/mol. Its IUPAC name is [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone
• PubChem CID: 157153369
• Molecular Formula: C49H51N9O9S
• Molecular Weight: 942.07 g/mol
• Exact Mass: 941.35
• IUPAC Name: [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone
• SMILES: CN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1[N+](=O)[O-].Cc1ccc2nc(OCc3ccccc3)c([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)c2c1
• InChI: InChI=1S/C26H24N4O5.C23H27N5O4S/c1-18-9-10-21-20(16-18)23(28-11-13-29(14-12-28)26(31)22-8-5-15-34-22)24(30(32)33)25(27-21)35-17-19-6-3-2-4-7-19;1-25(2)10-6-15-32-22-21(28(30)31)20(17-7-3-4-8-18(17)24-22)26-11-13-27(14-12-26)23(29)19-9-5-16-33-19/h2-10,15-16H,11-14,17H2,1H3;3-5,7-9,16H,6,10-15H2,1-2H3
• InChIKey: ALNCPIIIJSGXKX-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 194.00 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.07
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone (CID 157153369) is [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone is CN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1[N+](=O)[O-].Cc1ccc2nc(OCc3ccccc3)c([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)c2c1.

What is the InChIKey of [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone?

The InChIKey is ALNCPIIIJSGXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5.C23H27N5O4S/c1-18-9-10-21-20(16-18)23(28-11-13-29(14-12-28)26(31)22-8-5-15-34-22)24(30(32)33)25(27-21)35-17-19-6-3-2-4-7-19;1-25(2)10-6-15-32-22-21(28(30)31)20(17-7-3-4-8-18(17)24-22)26-11-13-27(14-12-26)23(29)19-9-5-16-33-19/h2-10,15-16H,11-14,17H2,1H3;3-5,7-9,16H,6,10-15H2,1-2H3.

What are the key properties of [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone?

[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone has a molecular weight of 942.07 g/mol, XLogP of 8.08, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone;furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 157153369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).