3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide

C36H53N3O6 — CID 143591160

About 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide

3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (PubChem CID 143591160) has the molecular formula C36H53N3O6 and a molecular weight of 623.84 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
• PubChem CID: 143591160
• Molecular Formula: C36H53N3O6
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.39
• IUPAC Name: 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
• SMILES: C=C/C=C(\C=C)[C@]1(C)Oc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc2N(CCCOC)C1=O
• InChI: InChI=1S/C36H53N3O6/c1-7-10-28(8-2)36(5)34(41)39(17-9-18-42-6)31-21-27(11-14-32(31)45-36)25-44-30-13-12-29(37-24-30)22-35(3,4)33(40)38-23-26-15-19-43-20-16-26/h7-8,10-11,14,21,26,29-30,37H,1-2,9,12-13,15-20,22-25H2,3-6H3,(H,38,40)/b28-10+/t29-,30+,36-/m0/s1
• InChIKey: GAPDIPVRDFPJPV-MKZBANMSSA-N
• XLogP: 5.10
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

The IUPAC name of 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (CID 143591160) is 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide.

What is the SMILES notation for 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

The canonical SMILES for 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is C=C/C=C(\C=C)[C@]1(C)Oc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc2N(CCCOC)C1=O.

What is the InChIKey of 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

The InChIKey is GAPDIPVRDFPJPV-MKZBANMSSA-N. The full InChI is InChI=1S/C36H53N3O6/c1-7-10-28(8-2)36(5)34(41)39(17-9-18-42-6)31-21-27(11-14-32(31)45-36)25-44-30-13-12-29(37-24-30)22-35(3,4)33(40)38-23-26-15-19-43-20-16-26/h7-8,10-11,14,21,26,29-30,37H,1-2,9,12-13,15-20,22-25H2,3-6H3,(H,38,40)/b28-10+/t29-,30+,36-/m0/s1.

What are the key properties of 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 623.84 g/mol, XLogP of 5.10, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5R)-5-[[(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methoxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 143591160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).