(3S,4S)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

C31H39N3O5 — CID 58000454

About (3S,4S)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

(3S,4S)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 58000454) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is (3S,4S)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,4S)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• PubChem CID: 58000454
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: (3S,4S)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• SMILES: COCCCN1CCOc2ccc(COC3CNC[C@@H](O)[C@@H]3c3ccc(Oc4cc(C)cc(C)n4)cc3)cc21
• InChI: InChI=1S/C31H39N3O5/c1-21-15-22(2)33-30(16-21)39-25-8-6-24(7-9-25)31-27(35)18-32-19-29(31)38-20-23-5-10-28-26(17-23)34(12-14-37-28)11-4-13-36-3/h5-10,15-17,27,29,31-32,35H,4,11-14,18-20H2,1-3H3/t27-,29?,31+/m1/s1
• InChIKey: CJEXBHGPZVDLFK-SVQIFARWSA-N
• XLogP: 4.36
• TPSA: 85.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.36
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)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

The IUPAC name of (3S,4S)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 58000454) is (3S,4S)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

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

The canonical SMILES for (3S,4S)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is COCCCN1CCOc2ccc(COC3CNC[C@@H](O)[C@@H]3c3ccc(Oc4cc(C)cc(C)n4)cc3)cc21.

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

The InChIKey is CJEXBHGPZVDLFK-SVQIFARWSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-21-15-22(2)33-30(16-21)39-25-8-6-24(7-9-25)31-27(35)18-32-19-29(31)38-20-23-5-10-28-26(17-23)34(12-14-37-28)11-4-13-36-3/h5-10,15-17,27,29,31-32,35H,4,11-14,18-20H2,1-3H3/t27-,29?,31+/m1/s1.

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

(3S,4S)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 533.67 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 58000454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).