1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

C21H30N4O2 — CID 92706705

IUPAC1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCCN1CCC[C@@H]1CNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H30N4O2/c1-4-24-11-7-8-16(24)12-22-21(27)23-19-14-25(13-15(2)3)20(26)18-10-6-5-9-17(18)19/h5-6,9-10,14-16H,4,7-8,11-13H2,1-3H3,(H2,22,23,27)/t16-/m1/s1
InChIKeyLNBZKLHWMCCZDR-MRXNPFEDSA-N
MW370.50 g/mol
LogP3.26
Rot. Bonds6

About 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 92706705) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
PubChem CID92706705
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCCN1CCC[C@@H]1CNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H30N4O2/c1-4-24-11-7-8-16(24)12-22-21(27)23-19-14-25(13-15(2)3)20(26)18-10-6-5-9-17(18)19/h5-6,9-10,14-16H,4,7-8,11-13H2,1-3H3,(H2,22,23,27)/t16-/m1/s1
InChIKeyLNBZKLHWMCCZDR-MRXNPFEDSA-N
XLogP3.26
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924565
1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924559
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9087740
1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 71876765
1-benzyl-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 103604163
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea
CID 109499715
(2R)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-phenylpropanamide
CID 98789122
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-phenylpropanamide
CID 70678323
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide
CID 71708054
1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924392
1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924387
1-(4-acetylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 60724313

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The IUPAC name of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 92706705) is 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.
What is the SMILES notation for 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The canonical SMILES for 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is CCN1CCC[C@@H]1CNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The InChIKey is LNBZKLHWMCCZDR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-4-24-11-7-8-16(24)12-22-21(27)23-19-14-25(13-15(2)3)20(26)18-10-6-5-9-17(18)19/h5-6,9-10,14-16H,4,7-8,11-13H2,1-3H3,(H2,22,23,27)/t16-/m1/s1.
What are the key properties of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 370.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 92706705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).