N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide

C29H41ClN2O5 — CID 123666040

About N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide

N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide (PubChem CID 123666040) has the molecular formula C29H41ClN2O5 and a molecular weight of 533.11 g/mol. Its IUPAC name is N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide
• PubChem CID: 123666040
• Molecular Formula: C29H41ClN2O5
• Molecular Weight: 533.11 g/mol
• Exact Mass: 532.27
• IUPAC Name: N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide
• SMILES: CCC1CC(C(C)C=CC=C(C)Cc2cc(OC)c(Cl)c(N(C)C(=O)CCC3(C)CO3)c2)N(C)C(=O)O1
• InChI: InChI=1S/C29H41ClN2O5/c1-8-22-17-23(32(6)28(34)37-22)20(3)11-9-10-19(2)14-21-15-24(27(30)25(16-21)35-7)31(5)26(33)12-13-29(4)18-36-29/h9-11,15-16,20,22-23H,8,12-14,17-18H2,1-7H3
• InChIKey: ZENKVJOQCDQXMJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 71.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.11
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide?

The IUPAC name of N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide (CID 123666040) is N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide.

What is the SMILES notation for N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide?

The canonical SMILES for N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide is CCC1CC(C(C)C=CC=C(C)Cc2cc(OC)c(Cl)c(N(C)C(=O)CCC3(C)CO3)c2)N(C)C(=O)O1.

What is the InChIKey of N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide?

The InChIKey is ZENKVJOQCDQXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN2O5/c1-8-22-17-23(32(6)28(34)37-22)20(3)11-9-10-19(2)14-21-15-24(27(30)25(16-21)35-7)31(5)26(33)12-13-29(4)18-36-29/h9-11,15-16,20,22-23H,8,12-14,17-18H2,1-7H3.

What are the key properties of N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide?

N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide has a molecular weight of 533.11 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide is sourced from PubChem (CID 123666040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).