[(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea

C15H20ClN3O2 — CID 75379925

IUPAC[(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea
SMILESCCC[C@@H](NC(N)=O)C(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H20ClN3O2/c1-2-4-13(18-15(17)21)14(20)19-8-7-11-10(9-19)5-3-6-12(11)16/h3,5-6,13H,2,4,7-9H2,1H3,(H3,17,18,21)/t13-/m1/s1
InChIKeyYPZVQZXHJCOHIN-CYBMUJFWSA-N
MW309.80 g/mol
LogP2.06
Rot. Bonds4

About [(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea

[(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea (PubChem CID 75379925) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea
PubChem CID75379925
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name[(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea
SMILESCCC[C@@H](NC(N)=O)C(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H20ClN3O2/c1-2-4-13(18-15(17)21)14(20)19-8-7-11-10(9-19)5-3-6-12(11)16/h3,5-6,13H,2,4,7-9H2,1H3,(H3,17,18,21)/t13-/m1/s1
InChIKeyYPZVQZXHJCOHIN-CYBMUJFWSA-N
XLogP2.06
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea?
The IUPAC name of [(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea (CID 75379925) is [(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea.
What is the SMILES notation for [(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea?
The canonical SMILES for [(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea is CCC[C@@H](NC(N)=O)C(=O)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of [(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea?
The InChIKey is YPZVQZXHJCOHIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-2-4-13(18-15(17)21)14(20)19-8-7-11-10(9-19)5-3-6-12(11)16/h3,5-6,13H,2,4,7-9H2,1H3,(H3,17,18,21)/t13-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea?
[(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea has a molecular weight of 309.80 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea is sourced from PubChem (CID 75379925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).