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

C22H22Cl2N2O2 — CID 58227620

IUPACN-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide
SMILESCC[C@H](C)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C22H22Cl2N2O2/c1-4-13(2)26-11-10-16-17(22(26)28)6-5-7-20(16)25-21(27)14(3)15-8-9-18(23)19(24)12-15/h5-14H,4H2,1-3H3,(H,25,27)/t13-,14?/m0/s1
InChIKeyXKRBXVZRJCIUCY-LSLKUGRBSA-N
MW417.34 g/mol
LogP6.02
Rot. Bonds5

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

N-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide (PubChem CID 58227620) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is N-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound NameN-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide
PubChem CID58227620
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.34 g/mol
Exact Mass416.11
IUPAC NameN-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide
SMILESCC[C@H](C)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C22H22Cl2N2O2/c1-4-13(2)26-11-10-16-17(22(26)28)6-5-7-20(16)25-21(27)14(3)15-8-9-18(23)19(24)12-15/h5-14H,4H2,1-3H3,(H,25,27)/t13-,14?/m0/s1
InChIKeyXKRBXVZRJCIUCY-LSLKUGRBSA-N
XLogP6.02
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
The IUPAC name of N-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide (CID 58227620) is N-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for N-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for N-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide is CC[C@H](C)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O.
What is the InChIKey of N-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
The InChIKey is XKRBXVZRJCIUCY-LSLKUGRBSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c1-4-13(2)26-11-10-16-17(22(26)28)6-5-7-20(16)25-21(27)14(3)15-8-9-18(23)19(24)12-15/h5-14H,4H2,1-3H3,(H,25,27)/t13-,14?/m0/s1.
What are the key properties of N-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
N-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide has a molecular weight of 417.34 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-butan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 58227620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).