5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C19H20ClN3O4 — CID 172753720

IUPAC5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCOc1cc(N)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C19H20ClN3O4/c1-27-17-7-14(21)13(20)6-10(17)8-22-9-16(25)11-2-4-15(24)19-12(11)3-5-18(26)23-19/h2-7,16,22,24-25H,8-9,21H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyKSPROSFOPDFQQD-INIZCTEOSA-N
MW389.84 g/mol
LogP2.30
Rot. Bonds6

About 5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 172753720) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID172753720
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCOc1cc(N)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C19H20ClN3O4/c1-27-17-7-14(21)13(20)6-10(17)8-22-9-16(25)11-2-4-15(24)19-12(11)3-5-18(26)23-19/h2-7,16,22,24-25H,8-9,21H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyKSPROSFOPDFQQD-INIZCTEOSA-N
XLogP2.30
TPSA120.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one with MolForge

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Related Compounds

8-hydroxy-5-[1-hydroxy-2-[(2-methoxy-4-methylphenyl)methylamino]ethyl]-1H-quinolin-2-one
CID 167055215
N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide
CID 122698470
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
8-hydroxy-5-[1-hydroxy-2-[4-(2-methoxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one
CID 164615126
[(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90204029
1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid
CID 146401716
[5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride
CID 90240917
[4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67145246
2-[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 121278862
[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 90374997
(4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 90240220
2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride
CID 67145005

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 172753720) is 5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is COc1cc(N)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is KSPROSFOPDFQQD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-27-17-7-14(21)13(20)6-10(17)8-22-9-16(25)11-2-4-15(24)19-12(11)3-5-18(26)23-19/h2-7,16,22,24-25H,8-9,21H2,1H3,(H,23,26)/t16-/m0/s1.
What are the key properties of 5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 389.84 g/mol, XLogP of 2.30, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[(4-amino-5-chloro-2-methoxyphenyl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 172753720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).