(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol

C33H42N2O6 — CID 58000471

About (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol

(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol (PubChem CID 58000471) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol
• PubChem CID: 58000471
• Molecular Formula: C33H42N2O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.30
• IUPAC Name: (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(Oc4ccc(OC(C)C)cc4)cc3)cc21
• InChI: InChI=1S/C33H42N2O6/c1-23(2)40-26-10-12-28(13-11-26)41-27-8-6-25(7-9-27)33-30(36)20-34-21-32(33)39-22-24-5-14-31-29(19-24)35(16-18-38-31)15-4-17-37-3/h5-14,19,23,30,32-34,36H,4,15-18,20-22H2,1-3H3/t30-,32+,33+/m1/s1
• InChIKey: SOSBJOPCBQAOFJ-JXFVGPSASA-N
• XLogP: 5.13
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	5.13
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 (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol?

The IUPAC name of (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol (CID 58000471) is (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol.

What is the SMILES notation for (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol?

The canonical SMILES for (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(Oc4ccc(OC(C)C)cc4)cc3)cc21.

What is the InChIKey of (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol?

The InChIKey is SOSBJOPCBQAOFJ-JXFVGPSASA-N. The full InChI is InChI=1S/C33H42N2O6/c1-23(2)40-26-10-12-28(13-11-26)41-27-8-6-25(7-9-27)33-30(36)20-34-21-32(33)39-22-24-5-14-31-29(19-24)35(16-18-38-31)15-4-17-37-3/h5-14,19,23,30,32-34,36H,4,15-18,20-22H2,1-3H3/t30-,32+,33+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol?

(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol has a molecular weight of 562.71 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol is sourced from PubChem (CID 58000471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).