2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid

C17H22N4O5 — CID 122062108

About 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122062108) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122062108
• Molecular Formula: C17H22N4O5
• Molecular Weight: 362.39 g/mol
• Exact Mass: 362.16
• IUPAC Name: 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(Nc2cc3c(cc2[N+](=O)[O-])CCC(=O)N3)C1
• InChI: InChI=1S/C17H22N4O5/c1-2-20(9-17(23)24)12-6-11(7-12)18-14-8-13-10(3-4-16(22)19-13)5-15(14)21(25)26/h5,8,11-12,18H,2-4,6-7,9H2,1H3,(H,19,22)(H,23,24)
• InChIKey: LSSBNIHFVRYWPT-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 124.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.39
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid (CID 122062108) is 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2cc3c(cc2[N+](=O)[O-])CCC(=O)N3)C1.

What is the InChIKey of 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid?

The InChIKey is LSSBNIHFVRYWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-2-20(9-17(23)24)12-6-11(7-12)18-14-8-13-10(3-4-16(22)19-13)5-15(14)21(25)26/h5,8,11-12,18H,2-4,6-7,9H2,1H3,(H,19,22)(H,23,24).

What are the key properties of 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 362.39 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122062108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).