1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea

C26H25N3O2 — CID 10454306

IUPAC1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea
SMILESCOc1ccc(C(CNC(=O)Nc2cccc3cnccc23)Cc2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-31-23-12-10-20(11-13-23)22(16-19-6-3-2-4-7-19)18-28-26(30)29-25-9-5-8-21-17-27-15-14-24(21)25/h2-15,17,22H,16,18H2,1H3,(H2,28,29,30)
InChIKeyUDJRVNBUDHBZTF-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.39
Rot. Bonds7

About 1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea

1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea (PubChem CID 10454306) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea
PubChem CID10454306
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea
SMILESCOc1ccc(C(CNC(=O)Nc2cccc3cnccc23)Cc2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-31-23-12-10-20(11-13-23)22(16-19-6-3-2-4-7-19)18-28-26(30)29-25-9-5-8-21-17-27-15-14-24(21)25/h2-15,17,22H,16,18H2,1H3,(H2,28,29,30)
InChIKeyUDJRVNBUDHBZTF-UHFFFAOYSA-N
XLogP5.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea (CID 10454306) is 1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea is COc1ccc(C(CNC(=O)Nc2cccc3cnccc23)Cc2ccccc2)cc1.
What is the InChIKey of 1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea?
The InChIKey is UDJRVNBUDHBZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-31-23-12-10-20(11-13-23)22(16-19-6-3-2-4-7-19)18-28-26(30)29-25-9-5-8-21-17-27-15-14-24(21)25/h2-15,17,22H,16,18H2,1H3,(H2,28,29,30).
What are the key properties of 1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea?
1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea has a molecular weight of 411.51 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[2-(4-methoxyphenyl)-3-phenylpropyl]urea is sourced from PubChem (CID 10454306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).