1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

C23H34N4O2 — CID 20924559

IUPAC1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCC(C)Cn1cc(NC(=O)NCCN2C(C)CCCC2C)c2ccccc2c1=O
InChIInChI=1S/C23H34N4O2/c1-16(2)14-26-15-21(19-10-5-6-11-20(19)22(26)28)25-23(29)24-12-13-27-17(3)8-7-9-18(27)4/h5-6,10-11,15-18H,7-9,12-14H2,1-4H3,(H2,24,25,29)
InChIKeyPVJLPGTYRRBNBC-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.04
Rot. Bonds6

About 1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 20924559) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
PubChem CID20924559
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCC(C)Cn1cc(NC(=O)NCCN2C(C)CCCC2C)c2ccccc2c1=O
InChIInChI=1S/C23H34N4O2/c1-16(2)14-26-15-21(19-10-5-6-11-20(19)22(26)28)25-23(29)24-12-13-27-17(3)8-7-9-18(27)4/h5-6,10-11,15-18H,7-9,12-14H2,1-4H3,(H2,24,25,29)
InChIKeyPVJLPGTYRRBNBC-UHFFFAOYSA-N
XLogP4.04
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea with MolForge

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Related Compounds

2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide
CID 20924488
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 22334842
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 92706705
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924472
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924453
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924541
1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924565
1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924392
1-(5-methyl-1,2-oxazol-3-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924386
1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 20924390
1-(5-chloro-2-pyridinyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924479
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
CID 20910167

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The IUPAC name of 1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 20924559) is 1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.
What is the SMILES notation for 1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The canonical SMILES for 1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is CC(C)Cn1cc(NC(=O)NCCN2C(C)CCCC2C)c2ccccc2c1=O.
What is the InChIKey of 1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The InChIKey is PVJLPGTYRRBNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-16(2)14-26-15-21(19-10-5-6-11-20(19)22(26)28)25-23(29)24-12-13-27-17(3)8-7-9-18(27)4/h5-6,10-11,15-18H,7-9,12-14H2,1-4H3,(H2,24,25,29).
What are the key properties of 1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 398.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 20924559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).