1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea

C36H38N4O4 — CID 66941449

IUPAC1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)Nc1ccc(CCNC[C@@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C36H38N4O4/c41-32(30-17-19-33(35-31(30)18-20-34(42)40-35)44-25-28-10-5-2-6-11-28)24-37-23-21-27-13-15-29(16-14-27)39-36(43)38-22-7-12-26-8-3-1-4-9-26/h1-6,8-11,13-20,32,37,41H,7,12,21-25H2,(H,40,42)(H2,38,39,43)/t32-/m1/s1
InChIKeyYTCFXWKIVZFUDT-JGCGQSQUSA-N
MW590.72 g/mol
LogP5.73
Rot. Bonds14

About 1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea

1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea (PubChem CID 66941449) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea
PubChem CID66941449
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC Name1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)Nc1ccc(CCNC[C@@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C36H38N4O4/c41-32(30-17-19-33(35-31(30)18-20-34(42)40-35)44-25-28-10-5-2-6-11-28)24-37-23-21-27-13-15-29(16-14-27)39-36(43)38-22-7-12-26-8-3-1-4-9-26/h1-6,8-11,13-20,32,37,41H,7,12,21-25H2,(H,40,42)(H2,38,39,43)/t32-/m1/s1
InChIKeyYTCFXWKIVZFUDT-JGCGQSQUSA-N
XLogP5.73
TPSA115.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 55.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(2-phenylethyl)urea
CID 91481153
1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea
CID 91610204
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 68545832
5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
CID 143017414
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 166524122
5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 67520437
[1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66968086
[1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66968051
2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858084
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea (CID 66941449) is 1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea is O=C(NCCCc1ccccc1)Nc1ccc(CCNC[C@@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1.
What is the InChIKey of 1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea?
The InChIKey is YTCFXWKIVZFUDT-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H38N4O4/c41-32(30-17-19-33(35-31(30)18-20-34(42)40-35)44-25-28-10-5-2-6-11-28)24-37-23-21-27-13-15-29(16-14-27)39-36(43)38-22-7-12-26-8-3-1-4-9-26/h1-6,8-11,13-20,32,37,41H,7,12,21-25H2,(H,40,42)(H2,38,39,43)/t32-/m1/s1.
What are the key properties of 1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea?
1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea has a molecular weight of 590.72 g/mol, XLogP of 5.73, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 66941449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).