3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one

C25H27N3O6 — CID 68600625

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc2nccc(CCNCC(O)C3CN(c4ccc5c(c4)OCCO5)C(=O)O3)c2c1
InChIInChI=1S/C25H27N3O6/c1-31-18-3-4-20-19(13-18)16(7-9-27-20)6-8-26-14-21(29)24-15-28(25(30)34-24)17-2-5-22-23(12-17)33-11-10-32-22/h2-5,7,9,12-13,21,24,26,29H,6,8,10-11,14-15H2,1H3
InChIKeyAEVHDTRHGMPTJM-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.53
Rot. Bonds8

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one (PubChem CID 68600625) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one
PubChem CID68600625
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc2nccc(CCNCC(O)C3CN(c4ccc5c(c4)OCCO5)C(=O)O3)c2c1
InChIInChI=1S/C25H27N3O6/c1-31-18-3-4-20-19(13-18)16(7-9-27-20)6-8-26-14-21(29)24-15-28(25(30)34-24)17-2-5-22-23(12-17)33-11-10-32-22/h2-5,7,9,12-13,21,24,26,29H,6,8,10-11,14-15H2,1H3
InChIKeyAEVHDTRHGMPTJM-UHFFFAOYSA-N
XLogP2.53
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one (CID 68600625) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one is COc1ccc2nccc(CCNCC(O)C3CN(c4ccc5c(c4)OCCO5)C(=O)O3)c2c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is AEVHDTRHGMPTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-31-18-3-4-20-19(13-18)16(7-9-27-20)6-8-26-14-21(29)24-15-28(25(30)34-24)17-2-5-22-23(12-17)33-11-10-32-22/h2-5,7,9,12-13,21,24,26,29H,6,8,10-11,14-15H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 465.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-hydroxy-2-[2-(6-methoxyquinolin-4-yl)ethylamino]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68600625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).