5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one

C39H45N3O6 — CID 54772189

IUPAC5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCN1CCC(c2ccccc2)(c2cc(CCCOc3ccc(CCNC[C@H](O)c4ccc(O)c5c4OCC(=O)N5)cc3)ccc2O)CC1
InChIInChI=1S/C39H45N3O6/c1-42-21-18-39(19-22-42,29-7-3-2-4-8-29)32-24-28(11-15-33(32)43)6-5-23-47-30-12-9-27(10-13-30)17-20-40-25-35(45)31-14-16-34(44)37-38(31)48-26-36(46)41-37/h2-4,7-16,24,35,40,43-45H,5-6,17-23,25-26H2,1H3,(H,41,46)/t35-/m0/s1
InChIKeyPTKKUORDQMHZEO-DHUJRADRSA-N
MW651.80 g/mol
LogP5.32
Rot. Bonds13

About 5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one

5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 54772189) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 g/mol. Its IUPAC name is 5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID54772189
Molecular FormulaC39H45N3O6
Molecular Weight651.80 g/mol
Exact Mass651.33
IUPAC Name5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCN1CCC(c2ccccc2)(c2cc(CCCOc3ccc(CCNC[C@H](O)c4ccc(O)c5c4OCC(=O)N5)cc3)ccc2O)CC1
InChIInChI=1S/C39H45N3O6/c1-42-21-18-39(19-22-42,29-7-3-2-4-8-29)32-24-28(11-15-33(32)43)6-5-23-47-30-12-9-27(10-13-30)17-20-40-25-35(45)31-14-16-34(44)37-38(31)48-26-36(46)41-37/h2-4,7-16,24,35,40,43-45H,5-6,17-23,25-26H2,1H3,(H,41,46)/t35-/m0/s1
InChIKeyPTKKUORDQMHZEO-DHUJRADRSA-N
XLogP5.32
TPSA123.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid
CID 54770162
8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one
CID 123913042
8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 123325890
3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide
CID 51357054
5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
CID 123273634
5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 23106085
8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 123159230
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 54770822
8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one
CID 54771056
8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 45483843
N-[2-[3-[cyclohexyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]-4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)benzamide
CID 51356507
N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]thiophene-2-carboxamide
CID 123717604

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one (CID 54772189) is 5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one is CN1CCC(c2ccccc2)(c2cc(CCCOc3ccc(CCNC[C@H](O)c4ccc(O)c5c4OCC(=O)N5)cc3)ccc2O)CC1.
What is the InChIKey of 5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PTKKUORDQMHZEO-DHUJRADRSA-N. The full InChI is InChI=1S/C39H45N3O6/c1-42-21-18-39(19-22-42,29-7-3-2-4-8-29)32-24-28(11-15-33(32)43)6-5-23-47-30-12-9-27(10-13-30)17-20-40-25-35(45)31-14-16-34(44)37-38(31)48-26-36(46)41-37/h2-4,7-16,24,35,40,43-45H,5-6,17-23,25-26H2,1H3,(H,41,46)/t35-/m0/s1.
What are the key properties of 5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one?
5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 651.80 g/mol, XLogP of 5.32, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 54772189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).