6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

About 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 59457091) has the molecular formula C35H44N2O7 and a molecular weight of 604.74 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name	6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
PubChem CID	59457091
Molecular Formula	C35H44N2O7
Molecular Weight	604.74 g/mol
Exact Mass	604.31
IUPAC Name	6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILES	COCCCN1C(=O)COc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChI	InChI=1S/C35H44N2O7/c1-39-18-5-17-37-31-21-26(9-14-33(31)44-25-35(37)38)23-43-34-22-36-16-15-30(34)27-10-12-29(13-11-27)42-20-6-19-41-24-28-7-3-4-8-32(28)40-2/h3-4,7-14,21,30,34,36H,5-6,15-20,22-25H2,1-2H3/t30-,34+/m1/s1
InChIKey	WVJHIIIAHDFHDL-HKFHRXRESA-N
XLogP	5.11
TPSA	87.72 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	5.11
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-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?

The IUPAC name of 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 59457091) is 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is COCCCN1C(=O)COc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?

The InChIKey is WVJHIIIAHDFHDL-HKFHRXRESA-N. The full InChI is InChI=1S/C35H44N2O7/c1-39-18-5-17-37-31-21-26(9-14-33(31)44-25-35(37)38)23-43-34-22-36-16-15-30(34)27-10-12-29(13-11-27)42-20-6-19-41-24-28-7-3-4-8-32(28)40-2/h3-4,7-14,21,30,34,36H,5-6,15-20,22-25H2,1-2H3/t30-,34+/m1/s1.

What are the key properties of 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?

6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 604.74 g/mol, XLogP of 5.11, 16 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-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 59457091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).