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

C23H23Cl2N3O3 — CID 58227576

IUPAC(2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide
SMILESCC[C@H](C(=O)NC)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C23H23Cl2N3O3/c1-4-20(22(30)26-3)28-11-10-15-16(23(28)31)6-5-7-19(15)27-21(29)13(2)14-8-9-17(24)18(25)12-14/h5-13,20H,4H2,1-3H3,(H,26,30)(H,27,29)/t13?,20-/m1/s1
InChIKeyVJCHPCQGOYJZPF-LCNBYPMKSA-N
MW460.36 g/mol
LogP4.75
Rot. Bonds6

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

(2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide (PubChem CID 58227576) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide
PubChem CID58227576
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name(2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide
SMILESCC[C@H](C(=O)NC)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C23H23Cl2N3O3/c1-4-20(22(30)26-3)28-11-10-15-16(23(28)31)6-5-7-19(15)27-21(29)13(2)14-8-9-17(24)18(25)12-14/h5-13,20H,4H2,1-3H3,(H,26,30)(H,27,29)/t13?,20-/m1/s1
InChIKeyVJCHPCQGOYJZPF-LCNBYPMKSA-N
XLogP4.75
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 49786965
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CID 45267983
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CID 71449072
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CID 3278385
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CID 9957612
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CID 11640044
N-[1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24740170
N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(dimethylamino)-2-phenylacetamide
CID 24758992
(R)-2-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4,4-dimethylpentanamide
CID 24862717
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide?
The IUPAC name of (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide (CID 58227576) is (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide?
The canonical SMILES for (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide is CC[C@H](C(=O)NC)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O.
What is the InChIKey of (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide?
The InChIKey is VJCHPCQGOYJZPF-LCNBYPMKSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-4-20(22(30)26-3)28-11-10-15-16(23(28)31)6-5-7-19(15)27-21(29)13(2)14-8-9-17(24)18(25)12-14/h5-13,20H,4H2,1-3H3,(H,26,30)(H,27,29)/t13?,20-/m1/s1.
What are the key properties of (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide?
(2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide has a molecular weight of 460.36 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylbutanamide is sourced from PubChem (CID 58227576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).