2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone

C31H43N3O7 — CID 70313251

About 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone

2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone (PubChem CID 70313251) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone
• PubChem CID: 70313251
• Molecular Formula: C31H43N3O7
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.31
• IUPAC Name: 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCC(=O)N4CCOCC4)C3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C31H43N3O7/c1-36-14-3-10-33-13-17-39-27-9-4-23(18-26(27)33)21-40-28-19-32-20-29(31(28)24-5-7-25(37-2)8-6-24)41-22-30(35)34-11-15-38-16-12-34/h4-9,18,28-29,31-32H,3,10-17,19-22H2,1-2H3/t28-,29+,31?/m0/s1
• InChIKey: SCZYBROWQJLDBE-SECPYKCTSA-N
• XLogP: 2.45
• TPSA: 90.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone?

The IUPAC name of 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone (CID 70313251) is 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCC(=O)N4CCOCC4)C3c3ccc(OC)cc3)cc21.

What is the InChIKey of 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone?

The InChIKey is SCZYBROWQJLDBE-SECPYKCTSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-36-14-3-10-33-13-17-39-27-9-4-23(18-26(27)33)21-40-28-19-32-20-29(31(28)24-5-7-25(37-2)8-6-24)41-22-30(35)34-11-15-38-16-12-34/h4-9,18,28-29,31-32H,3,10-17,19-22H2,1-2H3/t28-,29+,31?/m0/s1.

What are the key properties of 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone?

2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone has a molecular weight of 569.70 g/mol, XLogP of 2.45, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-1-morpholin-4-ylethanone is sourced from PubChem (CID 70313251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).