(2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide

C21H20Cl2N2O3 — CID 59515705

IUPAC(2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)[C@H](C)c3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C21H20Cl2N2O3/c1-12(11-26)25-9-8-15-16(21(25)28)4-3-5-19(15)24-20(27)13(2)14-6-7-17(22)18(23)10-14/h3-10,12-13,26H,11H2,1-2H3,(H,24,27)/t12-,13-/m1/s1
InChIKeyDSZXUJXSTUHLMA-CHWSQXEVSA-N
MW419.31 g/mol
LogP4.60
Rot. Bonds5

About (2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide

(2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide (PubChem CID 59515705) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is (2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide
PubChem CID59515705
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name(2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)[C@H](C)c3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C21H20Cl2N2O3/c1-12(11-26)25-9-8-15-16(21(25)28)4-3-5-19(15)24-20(27)13(2)14-6-7-17(22)18(23)10-14/h3-10,12-13,26H,11H2,1-2H3,(H,24,27)/t12-,13-/m1/s1
InChIKeyDSZXUJXSTUHLMA-CHWSQXEVSA-N
XLogP4.60
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid
CID 59515709
2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515855
(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
CID 58973983
(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropyl-3-methylbutanamide
CID 59515659
(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide
CID 89022513
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide
CID 67088187
N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 90708841
2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide
CID 24804716
N-[6-chloro-2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59845708
2-(3-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]propanamide
CID 119440626
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide
CID 58973974
3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid
CID 119221515

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide?
The IUPAC name of (2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide (CID 59515705) is (2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide?
The canonical SMILES for (2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide is C[C@H](CO)n1ccc2c(NC(=O)[C@H](C)c3ccc(Cl)c(Cl)c3)cccc2c1=O.
What is the InChIKey of (2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide?
The InChIKey is DSZXUJXSTUHLMA-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-12(11-26)25-9-8-15-16(21(25)28)4-3-5-19(15)24-20(27)13(2)14-6-7-17(22)18(23)10-14/h3-10,12-13,26H,11H2,1-2H3,(H,24,27)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide?
(2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide has a molecular weight of 419.31 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide is sourced from PubChem (CID 59515705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).