6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C31H42N4O4 — CID 59218145

About 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59218145) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 59218145
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](C[C@@H](C)n4ccnc4)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C31H42N4O4/c1-23(35-13-11-32-22-35)17-26-19-28(25-6-8-27(37-3)9-7-25)31(20-33-26)39-21-24-5-10-30-29(18-24)34(14-16-38-30)12-4-15-36-2/h5-11,13,18,22-23,26,28,31,33H,4,12,14-17,19-21H2,1-3H3/t23-,26+,28-,31+/m1/s1
• InChIKey: UYOZSDZEWDXEMK-IYMVXDABSA-N
• XLogP: 4.81
• TPSA: 70.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
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 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 59218145) is 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](C[C@@H](C)n4ccnc4)C[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is UYOZSDZEWDXEMK-IYMVXDABSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-23(35-13-11-32-22-35)17-26-19-28(25-6-8-27(37-3)9-7-25)31(20-33-26)39-21-24-5-10-30-29(18-24)34(14-16-38-30)12-4-15-36-2/h5-11,13,18,22-23,26,28,31,33H,4,12,14-17,19-21H2,1-3H3/t23-,26+,28-,31+/m1/s1.

What are the key properties of 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 534.70 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R,6R)-6-[(2R)-2-imidazol-1-ylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59218145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).