aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate

C28H37N7O5 — CID 142187939

About aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate

aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate (PubChem CID 142187939) has the molecular formula C28H37N7O5 and a molecular weight of 551.65 g/mol. Its IUPAC name is aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate
• PubChem CID: 142187939
• Molecular Formula: C28H37N7O5
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.29
• IUPAC Name: aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate
• SMILES: CNN(C)CCCOc1nc2ccc(C)cc2c(N2CCN(C(=O)c3ccc(ON)cc3)CC2)c1C(=O)OCN
• InChI: InChI=1S/C28H37N7O5/c1-19-5-10-23-22(17-19)25(24(28(37)39-18-29)26(32-23)38-16-4-11-33(3)31-2)34-12-14-35(15-13-34)27(36)20-6-8-21(40-30)9-7-20/h5-10,17,31H,4,11-16,18,29-30H2,1-3H3
• InChIKey: FRDQRCKHWZAUIV-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 148.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate?

The IUPAC name of aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate (CID 142187939) is aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate.

What is the SMILES notation for aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate?

The canonical SMILES for aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate is CNN(C)CCCOc1nc2ccc(C)cc2c(N2CCN(C(=O)c3ccc(ON)cc3)CC2)c1C(=O)OCN.

What is the InChIKey of aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate?

The InChIKey is FRDQRCKHWZAUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5/c1-19-5-10-23-22(17-19)25(24(28(37)39-18-29)26(32-23)38-16-4-11-33(3)31-2)34-12-14-35(15-13-34)27(36)20-6-8-21(40-30)9-7-20/h5-10,17,31H,4,11-16,18,29-30H2,1-3H3.

What are the key properties of aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate?

aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate has a molecular weight of 551.65 g/mol, XLogP of 1.67, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for aminomethyl 4-[4-(4-aminooxybenzoyl)piperazin-1-yl]-6-methyl-2-[3-[methyl(methylamino)amino]propoxy]quinoline-3-carboxylate is sourced from PubChem (CID 142187939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).