6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid

C18H22N2O5 — CID 165399886

IUPAC6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCOc1ccc2nccc(C(=O)O)c2c1
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)20-8-4-10-24-12-5-6-15-14(11-12)13(16(21)22)7-9-19-15/h5-7,9,11H,4,8,10H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyGOAFYCXYTGJTLU-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.23
Rot. Bonds6

About 6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid

6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid (PubChem CID 165399886) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
PubChem CID165399886
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCOc1ccc2nccc(C(=O)O)c2c1
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)20-8-4-10-24-12-5-6-15-14(11-12)13(16(21)22)7-9-19-15/h5-7,9,11H,4,8,10H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyGOAFYCXYTGJTLU-UHFFFAOYSA-N
XLogP3.23
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid
CID 175982513
2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid
CID 146810072
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate
CID 172528178
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
CID 22631368
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
azane;6-methoxyquinoline-4-carboxylic acid
CID 67151937
6-[3-(methylamino)propoxy]-N-(2-oxoethyl)quinoline-4-carboxamide
CID 165399845
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972
sodium;hydride;6-methoxyquinoline-4-carboxylic acid
CID 173088597

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid?
The IUPAC name of 6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid (CID 165399886) is 6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid is CC(C)(C)OC(=O)NCCCOc1ccc2nccc(C(=O)O)c2c1.
What is the InChIKey of 6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid?
The InChIKey is GOAFYCXYTGJTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)20-8-4-10-24-12-5-6-15-14(11-12)13(16(21)22)7-9-19-15/h5-7,9,11H,4,8,10H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid?
6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 165399886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).