3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide

C18H15Cl2N3O — CID 127031535

IUPAC3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N3O/c19-13-2-4-15(17(20)8-13)16(9-21)18(24)23-14-3-1-12-10-22-6-5-11(12)7-14/h1-8,10,16H,9,21H2,(H,23,24)
InChIKeyIOPYRKZQOGSZBC-UHFFFAOYSA-N
MW360.24 g/mol
LogP4.22
Rot. Bonds4

About 3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide

3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide (PubChem CID 127031535) has the molecular formula C18H15Cl2N3O and a molecular weight of 360.24 g/mol. Its IUPAC name is 3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide.

Molecular Properties

Compound Name3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide
PubChem CID127031535
Molecular FormulaC18H15Cl2N3O
Molecular Weight360.24 g/mol
Exact Mass359.06
IUPAC Name3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N3O/c19-13-2-4-15(17(20)8-13)16(9-21)18(24)23-14-3-1-12-10-22-6-5-11(12)7-14/h1-8,10,16H,9,21H2,(H,23,24)
InChIKeyIOPYRKZQOGSZBC-UHFFFAOYSA-N
XLogP4.22
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid
CID 174027273
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid
CID 174027265
3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
CID 174027234
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-5-yl)-N-isoquinolin-6-ylpropanamide
CID 174027284
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
CID 157431706

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide?
The IUPAC name of 3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide (CID 127031535) is 3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide.
What is the SMILES notation for 3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide?
The canonical SMILES for 3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide?
The InChIKey is IOPYRKZQOGSZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O/c19-13-2-4-15(17(20)8-13)16(9-21)18(24)23-14-3-1-12-10-22-6-5-11(12)7-14/h1-8,10,16H,9,21H2,(H,23,24).
What are the key properties of 3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide?
3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide has a molecular weight of 360.24 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide is sourced from PubChem (CID 127031535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).