5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C34H35N3O5 — CID 11606558

IUPAC5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCOc1ccc(Oc2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1cccc(CCN)c1
InChIInChI=1S/C34H35N3O5/c1-41-32-13-9-26(20-29(32)24-4-2-3-23(19-24)15-17-35)42-25-7-5-22(6-8-25)16-18-36-21-31(39)27-10-12-30(38)34-28(27)11-14-33(40)37-34/h2-14,19-20,31,36,38-39H,15-18,21,35H2,1H3,(H,37,40)
InChIKeyXJFXXNRPCNSPIJ-UHFFFAOYSA-N
MW565.67 g/mol
LogP5.07
Rot. Bonds12

About 5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 11606558) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is 5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID11606558
Molecular FormulaC34H35N3O5
Molecular Weight565.67 g/mol
Exact Mass565.26
IUPAC Name5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCOc1ccc(Oc2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1cccc(CCN)c1
InChIInChI=1S/C34H35N3O5/c1-41-32-13-9-26(20-29(32)24-4-2-3-23(19-24)15-17-35)42-25-7-5-22(6-8-25)16-18-36-21-31(39)27-10-12-30(38)34-28(27)11-14-33(40)37-34/h2-14,19-20,31,36,38-39H,15-18,21,35H2,1H3,(H,37,40)
InChIKeyXJFXXNRPCNSPIJ-UHFFFAOYSA-N
XLogP5.07
TPSA129.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 68545832
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 11249914
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
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-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 20605106
5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10152667
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid
CID 90239594
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide
CID 173182660
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
5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 90901841

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 11606558) is 5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is COc1ccc(Oc2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1cccc(CCN)c1.
What is the InChIKey of 5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is XJFXXNRPCNSPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-41-32-13-9-26(20-29(32)24-4-2-3-23(19-24)15-17-35)42-25-7-5-22(6-8-25)16-18-36-21-31(39)27-10-12-30(38)34-28(27)11-14-33(40)37-34/h2-14,19-20,31,36,38-39H,15-18,21,35H2,1H3,(H,37,40).
What are the key properties of 5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 565.67 g/mol, XLogP of 5.07, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 11606558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).