1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea

C25H23N3O2 — CID 7261153

IUPAC1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea
SMILESCOc1cccc(-c2ccc(CNC(=O)Nc3ccc(C)cc3)c3cnccc23)c1
InChIInChI=1S/C25H23N3O2/c1-17-6-9-20(10-7-17)28-25(29)27-15-19-8-11-22(23-12-13-26-16-24(19)23)18-4-3-5-21(14-18)30-2/h3-14,16H,15H2,1-2H3,(H2,27,28,29)
InChIKeyULXGXBWXEBPJBK-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.54
Rot. Bonds5

About 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea

1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea (PubChem CID 7261153) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea
PubChem CID7261153
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea
SMILESCOc1cccc(-c2ccc(CNC(=O)Nc3ccc(C)cc3)c3cnccc23)c1
InChIInChI=1S/C25H23N3O2/c1-17-6-9-20(10-7-17)28-25(29)27-15-19-8-11-22(23-12-13-26-16-24(19)23)18-4-3-5-21(14-18)30-2/h3-14,16H,15H2,1-2H3,(H2,27,28,29)
InChIKeyULXGXBWXEBPJBK-UHFFFAOYSA-N
XLogP5.54
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea with MolForge

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Related Compounds

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide
CID 118916588
4-(2-hydroxyphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
CID 118928930
(2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpropanamide
CID 125465641
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118916555
2-[[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]methyl]phenol
CID 42797606
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
CID 118916533
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 118916626
1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea
CID 7362545
5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide
CID 118916591
2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 118928846
2-(4-methoxyphenyl)-N-[[5-(3-methylphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 130465529
2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 118928938

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea (CID 7261153) is 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea is COc1cccc(-c2ccc(CNC(=O)Nc3ccc(C)cc3)c3cnccc23)c1.
What is the InChIKey of 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea?
The InChIKey is ULXGXBWXEBPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-17-6-9-20(10-7-17)28-25(29)27-15-19-8-11-22(23-12-13-26-16-24(19)23)18-4-3-5-21(14-18)30-2/h3-14,16H,15H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea?
1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 397.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 7261153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).