5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one

C39H36N2O5 — CID 68545832

IUPAC5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESCOc1ccc(Oc2ccc(CCNC[C@H](O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIInChI=1S/C39H36N2O5/c1-44-36-19-16-31(24-34(36)29-10-6-3-7-11-29)46-30-14-12-27(13-15-30)22-23-40-25-35(42)32-17-20-37(39-33(32)18-21-38(43)41-39)45-26-28-8-4-2-5-9-28/h2-21,24,35,40,42H,22-23,25-26H2,1H3,(H,41,43)/t35-/m0/s1
InChIKeyQMFBJKFAEXCSKR-DHUJRADRSA-N
MW612.73 g/mol
LogP7.44
Rot. Bonds13

About 5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one

5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 68545832) has the molecular formula C39H36N2O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
PubChem CID68545832
Molecular FormulaC39H36N2O5
Molecular Weight612.73 g/mol
Exact Mass612.26
IUPAC Name5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESCOc1ccc(Oc2ccc(CCNC[C@H](O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIInChI=1S/C39H36N2O5/c1-44-36-19-16-31(24-34(36)29-10-6-3-7-11-29)46-30-14-12-27(13-15-30)22-23-40-25-35(42)32-17-20-37(39-33(32)18-21-38(43)41-39)45-26-28-8-4-2-5-9-28/h2-21,24,35,40,42H,22-23,25-26H2,1H3,(H,41,43)/t35-/m0/s1
InChIKeyQMFBJKFAEXCSKR-DHUJRADRSA-N
XLogP7.44
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 11606558
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 11249914
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea
CID 66941449
1-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(2-phenylethyl)urea
CID 91481153
5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
CID 143017414
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
CID 69288614
1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea
CID 91610204
5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 67520437
5-[(1R)-2-[(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 11386205
5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 90645347
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 68545832) is 5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one is COc1ccc(Oc2ccc(CCNC[C@H](O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The InChIKey is QMFBJKFAEXCSKR-DHUJRADRSA-N. The full InChI is InChI=1S/C39H36N2O5/c1-44-36-19-16-31(24-34(36)29-10-6-3-7-11-29)46-30-14-12-27(13-15-30)22-23-40-25-35(42)32-17-20-37(39-33(32)18-21-38(43)41-39)45-26-28-8-4-2-5-9-28/h2-21,24,35,40,42H,22-23,25-26H2,1H3,(H,41,43)/t35-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one?
5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 612.73 g/mol, XLogP of 7.44, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 68545832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).