1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea

C26H34N4O2S — CID 20924574

IUPAC1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea
SMILESCC(C)Cn1cc(NC(=O)NCC2CCN(CCc3cccs3)CC2)c2ccccc2c1=O
InChIInChI=1S/C26H34N4O2S/c1-19(2)17-30-18-24(22-7-3-4-8-23(22)25(30)31)28-26(32)27-16-20-9-12-29(13-10-20)14-11-21-6-5-15-33-21/h3-8,15,18-20H,9-14,16-17H2,1-2H3,(H2,27,28,32)
InChIKeyIQJBBGUNWPYEGZ-UHFFFAOYSA-N
MW466.65 g/mol
LogP4.80
Rot. Bonds8

About 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea

1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea (PubChem CID 20924574) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea
PubChem CID20924574
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Name1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea
SMILESCC(C)Cn1cc(NC(=O)NCC2CCN(CCc3cccs3)CC2)c2ccccc2c1=O
InChIInChI=1S/C26H34N4O2S/c1-19(2)17-30-18-24(22-7-3-4-8-23(22)25(30)31)28-26(32)27-16-20-9-12-29(13-10-20)14-11-21-6-5-15-33-21/h3-8,15,18-20H,9-14,16-17H2,1-2H3,(H2,27,28,32)
InChIKeyIQJBBGUNWPYEGZ-UHFFFAOYSA-N
XLogP4.80
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea (CID 20924574) is 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea is CC(C)Cn1cc(NC(=O)NCC2CCN(CCc3cccs3)CC2)c2ccccc2c1=O.
What is the InChIKey of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea?
The InChIKey is IQJBBGUNWPYEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-19(2)17-30-18-24(22-7-3-4-8-23(22)25(30)31)28-26(32)27-16-20-9-12-29(13-10-20)14-11-21-6-5-15-33-21/h3-8,15,18-20H,9-14,16-17H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea?
1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea has a molecular weight of 466.65 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 20924574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).