1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea

C23H26N4O — CID 16749136

IUPAC1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea
SMILESCC1CCN(c2ccc(CNC(=O)Nc3cccc4cnccc34)cc2)CC1
InChIInChI=1S/C23H26N4O/c1-17-10-13-27(14-11-17)20-7-5-18(6-8-20)15-25-23(28)26-22-4-2-3-19-16-24-12-9-21(19)22/h2-9,12,16-17H,10-11,13-15H2,1H3,(H2,25,26,28)
InChIKeyMNYKWMUXKZDDBQ-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.79
Rot. Bonds4

About 1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea

1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea (PubChem CID 16749136) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea
PubChem CID16749136
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea
SMILESCC1CCN(c2ccc(CNC(=O)Nc3cccc4cnccc34)cc2)CC1
InChIInChI=1S/C23H26N4O/c1-17-10-13-27(14-11-17)20-7-5-18(6-8-20)15-25-23(28)26-22-4-2-3-19-16-24-12-9-21(19)22/h2-9,12,16-17H,10-11,13-15H2,1H3,(H2,25,26,28)
InChIKeyMNYKWMUXKZDDBQ-UHFFFAOYSA-N
XLogP4.79
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea (CID 16749136) is 1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea is CC1CCN(c2ccc(CNC(=O)Nc3cccc4cnccc34)cc2)CC1.
What is the InChIKey of 1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea?
The InChIKey is MNYKWMUXKZDDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-17-10-13-27(14-11-17)20-7-5-18(6-8-20)15-25-23(28)26-22-4-2-3-19-16-24-12-9-21(19)22/h2-9,12,16-17H,10-11,13-15H2,1H3,(H2,25,26,28).
What are the key properties of 1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea?
1-isoquinolin-5-yl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea has a molecular weight of 374.49 g/mol, XLogP of 4.79, 4 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-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 16749136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).