3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide

C27H37ClN2O6 — CID 144647973

About 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide

3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide (PubChem CID 144647973) has the molecular formula C27H37ClN2O6 and a molecular weight of 521.05 g/mol. Its IUPAC name is 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide
• PubChem CID: 144647973
• Molecular Formula: C27H37ClN2O6
• Molecular Weight: 521.05 g/mol
• Exact Mass: 520.23
• IUPAC Name: 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide
• SMILES: CNC(=O)CCC1(C)OC1CC1CC([C@@H](/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)OC)NC(=O)O1
• InChI: InChI=1S/C27H37ClN2O6/c1-17(13-18-9-10-20(28)23(14-18)34-5)7-6-8-22(33-4)21-15-19(35-26(32)30-21)16-24-27(2,36-24)12-11-25(31)29-3/h6-10,14,19,21-22,24H,11-13,15-16H2,1-5H3,(H,29,31)(H,30,32)/b8-6+,17-7+/t19?,21?,22-,24?,27?/m1/s1
• InChIKey: LGIDNNKVFMNKGV-YEQCTSSJSA-N
• XLogP: 4.35
• TPSA: 98.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.05
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide?

The IUPAC name of 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide (CID 144647973) is 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide.

What is the SMILES notation for 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide?

The canonical SMILES for 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide is CNC(=O)CCC1(C)OC1CC1CC([C@@H](/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)OC)NC(=O)O1.

What is the InChIKey of 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide?

The InChIKey is LGIDNNKVFMNKGV-YEQCTSSJSA-N. The full InChI is InChI=1S/C27H37ClN2O6/c1-17(13-18-9-10-20(28)23(14-18)34-5)7-6-8-22(33-4)21-15-19(35-26(32)30-21)16-24-27(2,36-24)12-11-25(31)29-3/h6-10,14,19,21-22,24H,11-13,15-16H2,1-5H3,(H,29,31)(H,30,32)/b8-6+,17-7+/t19?,21?,22-,24?,27?/m1/s1.

What are the key properties of 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide?

3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide has a molecular weight of 521.05 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[(1R,2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide is sourced from PubChem (CID 144647973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).