(2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid

C23H28N2O6 — CID 58419296

IUPAC(2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid
SMILESCC(=O)OC(C)OC(=O)CCCC[C@@H](Cc1ncn2c1CCc1ccccc1-2)C(=O)O
InChIInChI=1S/C23H28N2O6/c1-15(26)30-16(2)31-22(27)10-6-4-8-18(23(28)29)13-19-21-12-11-17-7-3-5-9-20(17)25(21)14-24-19/h3,5,7,9,14,16,18H,4,6,8,10-13H2,1-2H3,(H,28,29)/t16?,18-/m0/s1
InChIKeyLEGLJQLHVOKJMF-DAFXYXGESA-N
MW428.49 g/mol
LogP3.23
Rot. Bonds10

About (2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid

(2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid (PubChem CID 58419296) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid
PubChem CID58419296
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid
SMILESCC(=O)OC(C)OC(=O)CCCC[C@@H](Cc1ncn2c1CCc1ccccc1-2)C(=O)O
InChIInChI=1S/C23H28N2O6/c1-15(26)30-16(2)31-22(27)10-6-4-8-18(23(28)29)13-19-21-12-11-17-7-3-5-9-20(17)25(21)14-24-19/h3,5,7,9,14,16,18H,4,6,8,10-13H2,1-2H3,(H,28,29)/t16?,18-/m0/s1
InChIKeyLEGLJQLHVOKJMF-DAFXYXGESA-N
XLogP3.23
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid?
The IUPAC name of (2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid (CID 58419296) is (2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid.
What is the SMILES notation for (2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid?
The canonical SMILES for (2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid is CC(=O)OC(C)OC(=O)CCCC[C@@H](Cc1ncn2c1CCc1ccccc1-2)C(=O)O.
What is the InChIKey of (2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid?
The InChIKey is LEGLJQLHVOKJMF-DAFXYXGESA-N. The full InChI is InChI=1S/C23H28N2O6/c1-15(26)30-16(2)31-22(27)10-6-4-8-18(23(28)29)13-19-21-12-11-17-7-3-5-9-20(17)25(21)14-24-19/h3,5,7,9,14,16,18H,4,6,8,10-13H2,1-2H3,(H,28,29)/t16?,18-/m0/s1.
What are the key properties of (2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid?
(2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid is sourced from PubChem (CID 58419296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).