6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

C30H30N8O3S — CID 3012853

About 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 3012853) has the molecular formula C30H30N8O3S and a molecular weight of 582.69 g/mol. Its IUPAC name is 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
• PubChem CID: 3012853
• Molecular Formula: C30H30N8O3S
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.22
• IUPAC Name: 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
• SMILES: Nc1cc2c(=O)c(C(=O)O)cn(N3CCN(c4ccccn4)CC3)c2cc1N1CCN(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C30H30N8O3S/c31-22-17-20-24(18-25(22)34-9-11-36(12-10-34)30-33-23-5-1-2-6-26(23)42-30)38(19-21(28(20)39)29(40)41)37-15-13-35(14-16-37)27-7-3-4-8-32-27/h1-8,17-19H,9-16,31H2,(H,40,41)
• InChIKey: BWLBXIDWTFIICE-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 124.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?

The IUPAC name of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 3012853) is 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.

What is the SMILES notation for 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?

The canonical SMILES for 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is Nc1cc2c(=O)c(C(=O)O)cn(N3CCN(c4ccccn4)CC3)c2cc1N1CCN(c2nc3ccccc3s2)CC1.

What is the InChIKey of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?

The InChIKey is BWLBXIDWTFIICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O3S/c31-22-17-20-24(18-25(22)34-9-11-36(12-10-34)30-33-23-5-1-2-6-26(23)42-30)38(19-21(28(20)39)29(40)41)37-15-13-35(14-16-37)27-7-3-4-8-32-27/h1-8,17-19H,9-16,31H2,(H,40,41).

What are the key properties of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?

6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 582.69 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 3012853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).