2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one

C30H43N3O6 — CID 69102052

About 2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one

2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 69102052) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 69102052
• Molecular Formula: C30H43N3O6
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: 2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)C(N)C(C)C)C[C@@H](O)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C30H43N3O6/c1-20(2)29(31)30(35)33-17-25(34)28(22-7-9-23(37-4)10-8-22)27(18-33)39-19-21-6-11-26-24(16-21)32(13-15-38-26)12-5-14-36-3/h6-11,16,20,25,27-29,34H,5,12-15,17-19,31H2,1-4H3/t25-,27+,28+,29?/m1/s1
• InChIKey: OQSMKMQAJPENKE-PLFRKVQXSA-N
• XLogP: 2.79
• TPSA: 106.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one (CID 69102052) is 2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one.

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

The canonical SMILES for 2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)C(N)C(C)C)C[C@@H](O)[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of 2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one?

The InChIKey is OQSMKMQAJPENKE-PLFRKVQXSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-20(2)29(31)30(35)33-17-25(34)28(22-7-9-23(37-4)10-8-22)27(18-33)39-19-21-6-11-26-24(16-21)32(13-15-38-26)12-5-14-36-3/h6-11,16,20,25,27-29,34H,5,12-15,17-19,31H2,1-4H3/t25-,27+,28+,29?/m1/s1.

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

2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 541.69 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 69102052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).