(E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide

C27H25N3O6 — CID 118536278

About (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide

(E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide (PubChem CID 118536278) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide
• PubChem CID: 118536278
• Molecular Formula: C27H25N3O6
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.17
• IUPAC Name: (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide
• SMILES: COc1ccc2cc(/C=C/C(=O)NC[C@@H]3CN(C4=COC=C(C5=CC=CCC5)O4)C(=O)O3)ccc2n1
• InChI: InChI=1S/C27H25N3O6/c1-33-25-12-9-20-13-18(7-10-22(20)29-25)8-11-24(31)28-14-21-15-30(27(32)35-21)26-17-34-16-23(36-26)19-5-3-2-4-6-19/h2-3,5,7-13,16-17,21H,4,6,14-15H2,1H3,(H,28,31)/b11-8+/t21-/m1/s1
• InChIKey: RFMJETBJTTWQBL-OGECGYFKSA-N
• XLogP: 4.16
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide?

The IUPAC name of (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide (CID 118536278) is (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide is COc1ccc2cc(/C=C/C(=O)NC[C@@H]3CN(C4=COC=C(C5=CC=CCC5)O4)C(=O)O3)ccc2n1.

What is the InChIKey of (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide?

The InChIKey is RFMJETBJTTWQBL-OGECGYFKSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-33-25-12-9-20-13-18(7-10-22(20)29-25)8-11-24(31)28-14-21-15-30(27(32)35-21)26-17-34-16-23(36-26)19-5-3-2-4-6-19/h2-3,5,7-13,16-17,21H,4,6,14-15H2,1H3,(H,28,31)/b11-8+/t21-/m1/s1.

What are the key properties of (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide?

(E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide has a molecular weight of 487.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2-methoxyquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 118536278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).