6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid

C21H28N2O6 — CID 174506459

IUPAC6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCOCCn1cc(C(=O)O)c(=O)c2cc(CCC(N)C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H28N2O6/c1-21(2,3)29-20(27)16(22)7-5-13-6-8-17-14(11-13)18(24)15(19(25)26)12-23(17)9-10-28-4/h6,8,11-12,16H,5,7,9-10,22H2,1-4H3,(H,25,26)
InChIKeyKMHONZIIYQRNIX-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.95
Rot. Bonds8

About 6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid

6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 174506459) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID174506459
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCOCCn1cc(C(=O)O)c(=O)c2cc(CCC(N)C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H28N2O6/c1-21(2,3)29-20(27)16(22)7-5-13-6-8-17-14(11-13)18(24)15(19(25)26)12-23(17)9-10-28-4/h6,8,11-12,16H,5,7,9-10,22H2,1-4H3,(H,25,26)
InChIKeyKMHONZIIYQRNIX-UHFFFAOYSA-N
XLogP1.95
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid (CID 174506459) is 6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid is COCCn1cc(C(=O)O)c(=O)c2cc(CCC(N)C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of 6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KMHONZIIYQRNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-21(2,3)29-20(27)16(22)7-5-13-6-8-17-14(11-13)18(24)15(19(25)26)12-23(17)9-10-28-4/h6,8,11-12,16H,5,7,9-10,22H2,1-4H3,(H,25,26).
What are the key properties of 6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?
6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 404.46 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 174506459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).