[4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate

C26H20N2O6 — CID 71445340

IUPAC[4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc2c([C@H]3OC(=O)C[C@H]3c3ccnc4c(OC(C)=O)cccc34)ccnc12
InChIInChI=1S/C26H20N2O6/c1-14(29)32-21-7-3-5-17-16(9-11-27-24(17)21)20-13-23(31)34-26(20)19-10-12-28-25-18(19)6-4-8-22(25)33-15(2)30/h3-12,20,26H,13H2,1-2H3/t20-,26+/m0/s1
InChIKeyCVJMFKVBUCUADA-RXFWQSSRSA-N
MW456.45 g/mol
LogP4.41
Rot. Bonds4

About [4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate

[4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate (PubChem CID 71445340) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is [4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate.

Molecular Properties

Compound Name[4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate
PubChem CID71445340
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name[4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc2c([C@H]3OC(=O)C[C@H]3c3ccnc4c(OC(C)=O)cccc34)ccnc12
InChIInChI=1S/C26H20N2O6/c1-14(29)32-21-7-3-5-17-16(9-11-27-24(17)21)20-13-23(31)34-26(20)19-10-12-28-25-18(19)6-4-8-22(25)33-15(2)30/h3-12,20,26H,13H2,1-2H3/t20-,26+/m0/s1
InChIKeyCVJMFKVBUCUADA-RXFWQSSRSA-N
XLogP4.41
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate?
The IUPAC name of [4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate (CID 71445340) is [4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate.
What is the SMILES notation for [4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate?
The canonical SMILES for [4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate is CC(=O)Oc1cccc2c([C@H]3OC(=O)C[C@H]3c3ccnc4c(OC(C)=O)cccc34)ccnc12.
What is the InChIKey of [4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate?
The InChIKey is CVJMFKVBUCUADA-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-14(29)32-21-7-3-5-17-16(9-11-27-24(17)21)20-13-23(31)34-26(20)19-10-12-28-25-18(19)6-4-8-22(25)33-15(2)30/h3-12,20,26H,13H2,1-2H3/t20-,26+/m0/s1.
What are the key properties of [4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate?
[4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate has a molecular weight of 456.45 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S)-2-(8-acetyloxyquinolin-4-yl)-5-oxooxolan-3-yl]quinolin-8-yl] acetate is sourced from PubChem (CID 71445340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).