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

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

6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59457407) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name	6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID	59457407
Molecular Formula	C34H44N2O6
Molecular Weight	576.73 g/mol
Exact Mass	576.32
IUPAC Name	6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILES	COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC[C@@H](COc4ccccc4)OC)cc3)cc21
InChI	InChI=1S/C34H44N2O6/c1-37-19-6-17-36-18-20-39-33-14-9-26(21-32(33)36)23-42-34-22-35-16-15-31(34)27-10-12-29(13-11-27)41-25-30(38-2)24-40-28-7-4-3-5-8-28/h3-5,7-14,21,30-31,34-35H,6,15-20,22-25H2,1-2H3/t30-,31-,34+/m1/s1
InChIKey	INKGNFSLNWGPMG-PSUXHBTPSA-N
XLogP	5.06
TPSA	70.65 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 59457407) is 6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC[C@@H](COc4ccccc4)OC)cc3)cc21.

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

The InChIKey is INKGNFSLNWGPMG-PSUXHBTPSA-N. The full InChI is InChI=1S/C34H44N2O6/c1-37-19-6-17-36-18-20-39-33-14-9-26(21-32(33)36)23-42-34-22-35-16-15-31(34)27-10-12-29(13-11-27)41-25-30(38-2)24-40-28-7-4-3-5-8-28/h3-5,7-14,21,30-31,34-35H,6,15-20,22-25H2,1-2H3/t30-,31-,34+/m1/s1.

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

6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 576.73 g/mol, XLogP of 5.06, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59457407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).