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

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

1-methoxy-3-[(3S,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol (PubChem CID 163992669) has the molecular formula C33H50N2O8 and a molecular weight of 602.77 g/mol. Its IUPAC name is 1-methoxy-3-[(3S,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name	1-methoxy-3-[(3S,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol
PubChem CID	163992669
Molecular Formula	C33H50N2O8
Molecular Weight	602.77 g/mol
Exact Mass	602.36
IUPAC Name	1-methoxy-3-[(3S,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol
SMILES	COCCCCOc1ccc(C2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CNC[C@H]2OCC(O)COC)cc1
InChI	InChI=1S/C33H50N2O8/c1-37-15-4-5-17-40-28-10-8-26(9-11-28)33-31(20-34-21-32(33)43-24-27(36)23-39-3)42-22-25-7-12-30-29(19-25)35(14-18-41-30)13-6-16-38-2/h7-12,19,27,31-34,36H,4-6,13-18,20-24H2,1-3H3/t27?,31-,32+,33?/m0/s1
InChIKey	UBZPMJYSGCENJM-DNQZFVAESA-N
XLogP	3.39
TPSA	100.11 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	19
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-methoxy-3-[(3S,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol (CID 163992669) is 1-methoxy-3-[(3S,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol.

What is the SMILES notation for 1-methoxy-3-[(3S,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol?

The canonical SMILES for 1-methoxy-3-[(3S,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol is COCCCCOc1ccc(C2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CNC[C@H]2OCC(O)COC)cc1.

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

The InChIKey is UBZPMJYSGCENJM-DNQZFVAESA-N. The full InChI is InChI=1S/C33H50N2O8/c1-37-15-4-5-17-40-28-10-8-26(9-11-28)33-31(20-34-21-32(33)43-24-27(36)23-39-3)42-22-25-7-12-30-29(19-25)35(14-18-41-30)13-6-16-38-2/h7-12,19,27,31-34,36H,4-6,13-18,20-24H2,1-3H3/t27?,31-,32+,33?/m0/s1.

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

1-methoxy-3-[(3S,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol has a molecular weight of 602.77 g/mol, XLogP of 3.39, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-3-[(3S,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol is sourced from PubChem (CID 163992669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).