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

C34H34N4O4 — CID 91610204

IUPAC1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)c1
InChIInChI=1S/C34H34N4O4/c39-30(28-14-16-31(33-29(28)15-17-32(40)38-33)42-23-26-10-5-2-6-11-26)22-35-19-18-24-12-7-13-27(20-24)37-34(41)36-21-25-8-3-1-4-9-25/h1-17,20,30,35,39H,18-19,21-23H2,(H,38,40)(H2,36,37,41)
InChIKeyWGYITVZRTRAXJZ-UHFFFAOYSA-N
MW562.67 g/mol
LogP5.29
Rot. Bonds12

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

1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea (PubChem CID 91610204) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea
PubChem CID91610204
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)c1
InChIInChI=1S/C34H34N4O4/c39-30(28-14-16-31(33-29(28)15-17-32(40)38-33)42-23-26-10-5-2-6-11-26)22-35-19-18-24-12-7-13-27(20-24)37-34(41)36-21-25-8-3-1-4-9-25/h1-17,20,30,35,39H,18-19,21-23H2,(H,38,40)(H2,36,37,41)
InChIKeyWGYITVZRTRAXJZ-UHFFFAOYSA-N
XLogP5.29
TPSA115.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.29
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-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea
CID 66941449
3-[[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoylamino]methyl]benzamide
CID 53323515
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 67520437
5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 68545832
N-[3-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]benzamide
CID 155543518
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
CID 143017414
5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 166524122
(2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
CID 122455604
5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid
CID 175345091

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea (CID 91610204) is 1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea is O=C(NCc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)c1.
What is the InChIKey of 1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea?
The InChIKey is WGYITVZRTRAXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c39-30(28-14-16-31(33-29(28)15-17-32(40)38-33)42-23-26-10-5-2-6-11-26)22-35-19-18-24-12-7-13-27(20-24)37-34(41)36-21-25-8-3-1-4-9-25/h1-17,20,30,35,39H,18-19,21-23H2,(H,38,40)(H2,36,37,41).
What are the key properties of 1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea?
1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea has a molecular weight of 562.67 g/mol, XLogP of 5.29, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea is sourced from PubChem (CID 91610204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).