(3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

About (3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

(3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 58000480) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is (3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

Molecular Properties

Compound Name	(3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
PubChem CID	58000480
Molecular Formula	C33H42N2O7
Molecular Weight	578.71 g/mol
Exact Mass	578.30
IUPAC Name	(3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
SMILES	COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(Oc4cccc(OCCOC)c4)cc3)cc21
InChI	InChI=1S/C33H42N2O7/c1-37-15-4-13-35-14-16-40-31-12-7-24(19-29(31)35)23-41-32-22-34-21-30(36)33(32)25-8-10-26(11-9-25)42-28-6-3-5-27(20-28)39-18-17-38-2/h3,5-12,19-20,30,32-34,36H,4,13-18,21-23H2,1-2H3/t30-,32+,33+/m1/s1
InChIKey	PBDSQNYTLLZHMB-JXFVGPSASA-N
XLogP	4.37
TPSA	90.88 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

The IUPAC name of (3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 58000480) is (3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]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,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

The canonical SMILES for (3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(Oc4cccc(OCCOC)c4)cc3)cc21.

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

The InChIKey is PBDSQNYTLLZHMB-JXFVGPSASA-N. The full InChI is InChI=1S/C33H42N2O7/c1-37-15-4-13-35-14-16-40-31-12-7-24(19-29(31)35)23-41-32-22-34-21-30(36)33(32)25-8-10-26(11-9-25)42-28-6-3-5-27(20-28)39-18-17-38-2/h3,5-12,19-20,30,32-34,36H,4,13-18,21-23H2,1-2H3/t30-,32+,33+/m1/s1.

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

(3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 578.71 g/mol, XLogP of 4.37, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 58000480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).