[3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea

C22H18N4O2 — CID 11280149

IUPAC[3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea
SMILESNC(=O)Nc1cccc(Nc2nccc3c(-c4cccc(O)c4)cccc23)c1
InChIInChI=1S/C22H18N4O2/c23-22(28)26-16-6-2-5-15(13-16)25-21-20-9-3-8-18(19(20)10-11-24-21)14-4-1-7-17(27)12-14/h1-13,27H,(H,24,25)(H3,23,26,28)
InChIKeyKPXNHZYGRPBCST-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.84
Rot. Bonds4

About [3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea

[3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea (PubChem CID 11280149) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is [3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea.

Molecular Properties

Compound Name[3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea
PubChem CID11280149
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name[3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea
SMILESNC(=O)Nc1cccc(Nc2nccc3c(-c4cccc(O)c4)cccc23)c1
InChIInChI=1S/C22H18N4O2/c23-22(28)26-16-6-2-5-15(13-16)25-21-20-9-3-8-18(19(20)10-11-24-21)14-4-1-7-17(27)12-14/h1-13,27H,(H,24,25)(H3,23,26,28)
InChIKeyKPXNHZYGRPBCST-UHFFFAOYSA-N
XLogP4.84
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol
CID 11245222
N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide
CID 69448715
3-[(6-aminoisoquinolin-1-yl)amino]phenol
CID 82570186
5-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)phenyl]isoquinolin-1-amine
CID 70246252
[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 69471057
1-(3-hydroxyphenyl)-3-pyrimidin-2-ylurea
CID 108895771
[3-(chloroamino)phenyl]urea
CID 155328094
[3-(methylamino)phenyl]urea
CID 23558981
N-[3-[[3-(hydroxymethyl)-2-pyridinyl]amino]phenyl]acetamide
CID 82089213
[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 71521221
3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol
CID 169230489
3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile
CID 82570284

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea?
The IUPAC name of [3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea (CID 11280149) is [3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea.
What is the SMILES notation for [3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea?
The canonical SMILES for [3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea is NC(=O)Nc1cccc(Nc2nccc3c(-c4cccc(O)c4)cccc23)c1.
What is the InChIKey of [3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea?
The InChIKey is KPXNHZYGRPBCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c23-22(28)26-16-6-2-5-15(13-16)25-21-20-9-3-8-18(19(20)10-11-24-21)14-4-1-7-17(27)12-14/h1-13,27H,(H,24,25)(H3,23,26,28).
What are the key properties of [3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea?
[3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea has a molecular weight of 370.41 g/mol, XLogP of 4.84, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea is sourced from PubChem (CID 11280149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).