5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C26H37N3O4 — CID 122698474

IUPAC5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCN(CCOCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C1CC#CCC1
InChIInChI=1S/C26H37N3O4/c1-29(20-9-5-4-6-10-20)16-18-33-17-8-3-2-7-15-27-19-24(31)21-11-13-23(30)26-22(21)12-14-25(32)28-26/h11-14,20,24,27,30-31H,2-3,5,7-10,15-19H2,1H3,(H,28,32)/t20?,24-/m0/s1
InChIKeyCPZPOPJZDSCFGS-JWIMYKKASA-N
MW455.60 g/mol
LogP2.92
Rot. Bonds14

About 5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 122698474) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID122698474
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCN(CCOCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C1CC#CCC1
InChIInChI=1S/C26H37N3O4/c1-29(20-9-5-4-6-10-20)16-18-33-17-8-3-2-7-15-27-19-24(31)21-11-13-23(30)26-22(21)12-14-25(32)28-26/h11-14,20,24,27,30-31H,2-3,5,7-10,15-19H2,1H3,(H,28,32)/t20?,24-/m0/s1
InChIKeyCPZPOPJZDSCFGS-JWIMYKKASA-N
XLogP2.92
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472
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
1-[3-[[2-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]ethyl-methylamino]methyl]phenyl]pyrimidine-2,4-dione
CID 24764742
5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 67455251
5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 154386943
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 10075724
8-hydroxy-5-[(1R)-1-hydroxy-2-(9-piperidin-1-ylnonylamino)ethyl]-1H-quinolin-2-one
CID 151406566
[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]urea
CID 91361078
[4-[2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 89438001
[4-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 54592029
(4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118513215

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 122698474) is 5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CN(CCOCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C1CC#CCC1.
What is the InChIKey of 5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is CPZPOPJZDSCFGS-JWIMYKKASA-N. The full InChI is InChI=1S/C26H37N3O4/c1-29(20-9-5-4-6-10-20)16-18-33-17-8-3-2-7-15-27-19-24(31)21-11-13-23(30)26-22(21)12-14-25(32)28-26/h11-14,20,24,27,30-31H,2-3,5,7-10,15-19H2,1H3,(H,28,32)/t20?,24-/m0/s1.
What are the key properties of 5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 455.60 g/mol, XLogP of 2.92, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 122698474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).