1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

C27H36N4O3 — CID 20924565

IUPAC1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCCC1CCCCN1Cc1ccc(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)o1
InChIInChI=1S/C27H36N4O3/c1-4-20-9-7-8-14-30(20)17-22-13-12-21(34-22)15-28-27(33)29-25-18-31(16-19(2)3)26(32)24-11-6-5-10-23(24)25/h5-6,10-13,18-20H,4,7-9,14-17H2,1-3H3,(H2,28,29,33)
InChIKeyKMIHBWBEFHJCHP-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.34
Rot. Bonds8

About 1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 20924565) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
PubChem CID20924565
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCCC1CCCCN1Cc1ccc(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)o1
InChIInChI=1S/C27H36N4O3/c1-4-20-9-7-8-14-30(20)17-22-13-12-21(34-22)15-28-27(33)29-25-18-31(16-19(2)3)26(32)24-11-6-5-10-23(24)25/h5-6,10-13,18-20H,4,7-9,14-17H2,1-3H3,(H2,28,29,33)
InChIKeyKMIHBWBEFHJCHP-UHFFFAOYSA-N
XLogP5.34
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The IUPAC name of 1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 20924565) is 1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.
What is the SMILES notation for 1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The canonical SMILES for 1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is CCC1CCCCN1Cc1ccc(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)o1.
What is the InChIKey of 1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The InChIKey is KMIHBWBEFHJCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-4-20-9-7-8-14-30(20)17-22-13-12-21(34-22)15-28-27(33)29-25-18-31(16-19(2)3)26(32)24-11-6-5-10-23(24)25/h5-6,10-13,18-20H,4,7-9,14-17H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 464.61 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 20924565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).