[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate

C32H46ClN3O9 — CID 144647965

About [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate

[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate (PubChem CID 144647965) has the molecular formula C32H46ClN3O9 and a molecular weight of 652.19 g/mol. Its IUPAC name is [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate.

Molecular Properties

• Compound Name: [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate
• PubChem CID: 144647965
• Molecular Formula: C32H46ClN3O9
• Molecular Weight: 652.19 g/mol
• Exact Mass: 651.29
• IUPAC Name: [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate
• SMILES: CNC(=O)CC(OC(=O)C(C)NC)C1(C)OC1C(C)C1CC(O)(C(/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)OC)NC(=O)O1
• InChI: InChI=1S/C32H46ClN3O9/c1-18(14-21-12-13-22(33)23(15-21)41-7)10-9-11-25(42-8)32(40)17-24(43-30(39)36-32)19(2)28-31(4,45-28)26(16-27(37)35-6)44-29(38)20(3)34-5/h9-13,15,19-20,24-26,28,34,40H,14,16-17H2,1-8H3,(H,35,37)(H,36,39)/b11-9+,18-10+
• InChIKey: MFCVUVWAUBLPSK-SLCIPMMZSA-N
• XLogP: 3.05
• TPSA: 156.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.19
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate?

The IUPAC name of [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate (CID 144647965) is [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate.

What is the SMILES notation for [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate?

The canonical SMILES for [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate is CNC(=O)CC(OC(=O)C(C)NC)C1(C)OC1C(C)C1CC(O)(C(/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)OC)NC(=O)O1.

What is the InChIKey of [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate?

The InChIKey is MFCVUVWAUBLPSK-SLCIPMMZSA-N. The full InChI is InChI=1S/C32H46ClN3O9/c1-18(14-21-12-13-22(33)23(15-21)41-7)10-9-11-25(42-8)32(40)17-24(43-30(39)36-32)19(2)28-31(4,45-28)26(16-27(37)35-6)44-29(38)20(3)34-5/h9-13,15,19-20,24-26,28,34,40H,14,16-17H2,1-8H3,(H,35,37)(H,36,39)/b11-9+,18-10+.

What are the key properties of [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate?

[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate has a molecular weight of 652.19 g/mol, XLogP of 3.05, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate is sourced from PubChem (CID 144647965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).