ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid

C23H28N2O5 — CID 143112640

IUPACethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid
SMILESCC.CC(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C21H22N2O5.C2H6/c1-12(9-13-3-2-4-14(10-13)21(27)28)22-11-18(25)15-5-7-17(24)20-16(15)6-8-19(26)23-20;1-2/h2-8,10,12,18,22,24-25H,9,11H2,1H3,(H,23,26)(H,27,28);1-2H3
InChIKeyUAMDEDPEWFLUDS-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.21
Rot. Bonds7

About ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid

ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid (PubChem CID 143112640) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Nameethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid
PubChem CID143112640
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nameethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid
SMILESCC.CC(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C21H22N2O5.C2H6/c1-12(9-13-3-2-4-14(10-13)21(27)28)22-11-18(25)15-5-7-17(24)20-16(15)6-8-19(26)23-20;1-2/h2-8,10,12,18,22,24-25H,9,11H2,1H3,(H,23,26)(H,27,28);1-2H3
InChIKeyUAMDEDPEWFLUDS-UHFFFAOYSA-N
XLogP3.21
TPSA122.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]acetamide
CID 11606239
N-[2-(4-chlorophenyl)ethyl]-2-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]acetamide
CID 11548305
8-hydroxy-5-[1-hydroxy-2-[4-(3-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164617771
5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 24771864
[1-[3-[[3-[[3-[(2S)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
CID 142765359
[1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
CID 142765330
8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid
CID 53357398
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
[1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 140624908
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
8-hydroxy-5-[1-hydroxy-2-[4-(2-methoxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one
CID 164615126
N-[3-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]benzamide
CID 155543518

Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid?
The IUPAC name of ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid (CID 143112640) is ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid.
What is the SMILES notation for ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid?
The canonical SMILES for ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid is CC.CC(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid?
The InChIKey is UAMDEDPEWFLUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5.C2H6/c1-12(9-13-3-2-4-14(10-13)21(27)28)22-11-18(25)15-5-7-17(24)20-16(15)6-8-19(26)23-20;1-2/h2-8,10,12,18,22,24-25H,9,11H2,1H3,(H,23,26)(H,27,28);1-2H3.
What are the key properties of ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid?
ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid has a molecular weight of 412.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid is sourced from PubChem (CID 143112640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).