1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid

C21H29N3O6 — CID 69085186

About 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid (PubChem CID 69085186) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 69085186
• Molecular Formula: C21H29N3O6
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.21
• IUPAC Name: 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(OCCNCCNC(=O)OC(C)(C)C)ccc21
• InChI: InChI=1S/C21H29N3O6/c1-5-24-13-16(19(26)27)18(25)15-12-14(6-7-17(15)24)29-11-10-22-8-9-23-20(28)30-21(2,3)4/h6-7,12-13,22H,5,8-11H2,1-4H3,(H,23,28)(H,26,27)
• InChIKey: CRACTGOVFCCDLI-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid (CID 69085186) is 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(OCCNCCNC(=O)OC(C)(C)C)ccc21.

What is the InChIKey of 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CRACTGOVFCCDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-5-24-13-16(19(26)27)18(25)15-12-14(6-7-17(15)24)29-11-10-22-8-9-23-20(28)30-21(2,3)4/h6-7,12-13,22H,5,8-11H2,1-4H3,(H,23,28)(H,26,27).

What are the key properties of 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid?

1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69085186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).