(3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid

C19H18BrIN4O3 — CID 67417121

About (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid

(3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid (PubChem CID 67417121) has the molecular formula C19H18BrIN4O3 and a molecular weight of 557.19 g/mol. Its IUPAC name is (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid
• PubChem CID: 67417121
• Molecular Formula: C19H18BrIN4O3
• Molecular Weight: 557.19 g/mol
• Exact Mass: 555.96
• IUPAC Name: (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid
• SMILES: CN1CCC[C@H](C(=O)O)C1Nc1nc2c(I)c[nH]c(=O)c2c2cc(Br)ccc12
• InChI: InChI=1S/C19H18BrIN4O3/c1-25-6-2-3-11(19(27)28)17(25)24-16-10-5-4-9(20)7-12(10)14-15(23-16)13(21)8-22-18(14)26/h4-5,7-8,11,17H,2-3,6H2,1H3,(H,22,26)(H,23,24)(H,27,28)/t11-,17?/m0/s1
• InChIKey: CVSUGHUAQLHVRC-PIJUOJQZSA-N
• XLogP: 3.61
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.19
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid?

The IUPAC name of (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid (CID 67417121) is (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid is CN1CCC[C@H](C(=O)O)C1Nc1nc2c(I)c[nH]c(=O)c2c2cc(Br)ccc12.

What is the InChIKey of (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid?

The InChIKey is CVSUGHUAQLHVRC-PIJUOJQZSA-N. The full InChI is InChI=1S/C19H18BrIN4O3/c1-25-6-2-3-11(19(27)28)17(25)24-16-10-5-4-9(20)7-12(10)14-15(23-16)13(21)8-22-18(14)26/h4-5,7-8,11,17H,2-3,6H2,1H3,(H,22,26)(H,23,24)(H,27,28)/t11-,17?/m0/s1.

What are the key properties of (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid?

(3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid has a molecular weight of 557.19 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-1-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 67417121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).