(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide

C21H20ClN3O4 — CID 59515652

IUPAC(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide
SMILESCC(C(=O)Nc1cccc2c(=O)n([C@H](CO)C(N)=O)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O4/c1-12(13-5-7-14(22)8-6-13)20(28)24-17-4-2-3-16-15(17)9-10-25(21(16)29)18(11-26)19(23)27/h2-10,12,18,26H,11H2,1H3,(H2,23,27)(H,24,28)/t12?,18-/m1/s1
InChIKeyKCLJOHZTAJXHPS-VMHBGOFLSA-N
MW413.86 g/mol
LogP2.42
Rot. Bonds6

About (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide

(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide (PubChem CID 59515652) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide
PubChem CID59515652
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide
SMILESCC(C(=O)Nc1cccc2c(=O)n([C@H](CO)C(N)=O)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O4/c1-12(13-5-7-14(22)8-6-13)20(28)24-17-4-2-3-16-15(17)9-10-25(21(16)29)18(11-26)19(23)27/h2-10,12,18,26H,11H2,1H3,(H2,23,27)(H,24,28)/t12?,18-/m1/s1
InChIKeyKCLJOHZTAJXHPS-VMHBGOFLSA-N
XLogP2.42
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760653
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 45270539
5-(4-Chlorobenzamido)isoquinolin-1-one
CID 52936785
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 56681015
N-(2-Benzylphenyl)-2-(7-chloro-1-oxo-2(1H)-isoquinolinyl)acetamide
CID 24212714
(3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide
CID 134786454
(R)-N-(6-Chloro-2-(1-hydroxypropan-2-yl)-1-oxo-1,2-dihydroisoquinolin-5-yl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide
CID 16742552
N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 16742581
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 16742585
2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 24759867
2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 24759941
2-(4-chloro-2-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 24759942

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
The IUPAC name of (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide (CID 59515652) is (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide.
What is the SMILES notation for (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
The canonical SMILES for (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide is CC(C(=O)Nc1cccc2c(=O)n([C@H](CO)C(N)=O)ccc12)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
The InChIKey is KCLJOHZTAJXHPS-VMHBGOFLSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-12(13-5-7-14(22)8-6-13)20(28)24-17-4-2-3-16-15(17)9-10-25(21(16)29)18(11-26)19(23)27/h2-10,12,18,26H,11H2,1H3,(H2,23,27)(H,24,28)/t12?,18-/m1/s1.
What are the key properties of (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
(2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide has a molecular weight of 413.86 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide is sourced from PubChem (CID 59515652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).