6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C35H53N3O6 — CID 67405232

About 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 67405232) has the molecular formula C35H53N3O6 and a molecular weight of 611.82 g/mol. Its IUPAC name is 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 67405232
• Molecular Formula: C35H53N3O6
• Molecular Weight: 611.82 g/mol
• Exact Mass: 611.39
• IUPAC Name: 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](CN4CCOCC4)C[C@@H]3c3ccc(COCC(C)COC)cc3)cc21
• InChI: InChI=1S/C35H53N3O6/c1-27(23-40-3)24-42-25-28-5-8-30(9-6-28)32-20-31(22-37-12-16-41-17-13-37)36-21-35(32)44-26-29-7-10-34-33(19-29)38(14-18-43-34)11-4-15-39-2/h5-10,19,27,31-32,35-36H,4,11-18,20-26H2,1-3H3/t27?,31-,32-,35+/m1/s1
• InChIKey: YKZXIWRUVBMWEV-VDVIONPVSA-N
• XLogP: 4.08
• TPSA: 73.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.82
LogP ≤ 5	4.08
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 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 67405232) is 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](CN4CCOCC4)C[C@@H]3c3ccc(COCC(C)COC)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is YKZXIWRUVBMWEV-VDVIONPVSA-N. The full InChI is InChI=1S/C35H53N3O6/c1-27(23-40-3)24-42-25-28-5-8-30(9-6-28)32-20-31(22-37-12-16-41-17-13-37)36-21-35(32)44-26-29-7-10-34-33(19-29)38(14-18-43-34)11-4-15-39-2/h5-10,19,27,31-32,35-36H,4,11-18,20-26H2,1-3H3/t27?,31-,32-,35+/m1/s1.

What are the key properties of 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 611.82 g/mol, XLogP of 4.08, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 67405232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).