6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid

C21H28N2O7 — CID 175982513

IUPAC6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOCCOCCOc1ccc2nccc(C(=O)O)c2c1
InChIInChI=1S/C21H28N2O7/c1-21(2,3)30-20(26)23-8-9-27-10-11-28-12-13-29-15-4-5-18-17(14-15)16(19(24)25)6-7-22-18/h4-7,14H,8-13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyWGFBKABPOJOPET-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.87
Rot. Bonds11

About 6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid

6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid (PubChem CID 175982513) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is 6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid
PubChem CID175982513
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOCCOCCOc1ccc2nccc(C(=O)O)c2c1
InChIInChI=1S/C21H28N2O7/c1-21(2,3)30-20(26)23-8-9-27-10-11-28-12-13-29-15-4-5-18-17(14-15)16(19(24)25)6-7-22-18/h4-7,14H,8-13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyWGFBKABPOJOPET-UHFFFAOYSA-N
XLogP2.87
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
CID 165399886
2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid
CID 146810072
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
CID 22631368
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethyl]carbamate
CID 167312771
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
azane;6-methoxyquinoline-4-carboxylic acid
CID 67151937
CID 158955004
CID 158955004
tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate
CID 172528178

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid?
The IUPAC name of 6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid (CID 175982513) is 6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid is CC(C)(C)OC(=O)NCCOCCOCCOc1ccc2nccc(C(=O)O)c2c1.
What is the InChIKey of 6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid?
The InChIKey is WGFBKABPOJOPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-21(2,3)30-20(26)23-8-9-27-10-11-28-12-13-29-15-4-5-18-17(14-15)16(19(24)25)6-7-22-18/h4-7,14H,8-13H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid?
6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid has a molecular weight of 420.46 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 175982513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).