3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide

C28H29N5O5 — CID 53323515

IUPAC3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)Nc2cccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1
InChIInChI=1S/C28H29N5O5/c29-27(37)19-5-1-4-18(13-19)15-31-28(38)32-20-6-2-3-17(14-20)11-12-30-16-24(35)21-7-9-23(34)26-22(21)8-10-25(36)33-26/h1-10,13-14,24,30,34-35H,11-12,15-16H2,(H2,29,37)(H,33,36)(H2,31,32,38)
InChIKeyMRCYQSIJZLOQPB-UHFFFAOYSA-N
MW515.57 g/mol
LogP2.52
Rot. Bonds10

About 3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide

3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide (PubChem CID 53323515) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide
PubChem CID53323515
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)Nc2cccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1
InChIInChI=1S/C28H29N5O5/c29-27(37)19-5-1-4-18(13-19)15-31-28(38)32-20-6-2-3-17(14-20)11-12-30-16-24(35)21-7-9-23(34)26-22(21)8-10-25(36)33-26/h1-10,13-14,24,30,34-35H,11-12,15-16H2,(H2,29,37)(H,33,36)(H2,31,32,38)
InChIKeyMRCYQSIJZLOQPB-UHFFFAOYSA-N
XLogP2.52
TPSA169.57 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 52.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]benzamide
CID 155543518
1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea
CID 91610204
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
1-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(2-phenylethyl)urea
CID 91481153
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
[9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 46869344
[1-[3-[[5-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
CID 142765357
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
ethane;3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzoic acid
CID 143112640
5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10152667
3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 10075724
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 3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide?
The IUPAC name of 3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide (CID 53323515) is 3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide.
What is the SMILES notation for 3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide?
The canonical SMILES for 3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide is NC(=O)c1cccc(CNC(=O)Nc2cccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1.
What is the InChIKey of 3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide?
The InChIKey is MRCYQSIJZLOQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c29-27(37)19-5-1-4-18(13-19)15-31-28(38)32-20-6-2-3-17(14-20)11-12-30-16-24(35)21-7-9-23(34)26-22(21)8-10-25(36)33-26/h1-10,13-14,24,30,34-35H,11-12,15-16H2,(H2,29,37)(H,33,36)(H2,31,32,38).
What are the key properties of 3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide?
3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide has a molecular weight of 515.57 g/mol, XLogP of 2.52, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide is sourced from PubChem (CID 53323515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).