(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide

C18H16ClN3O — CID 86270792

IUPAC(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O/c19-15-4-1-12(2-5-15)17(10-20)18(23)22-16-6-3-14-11-21-8-7-13(14)9-16/h1-9,11,17H,10,20H2,(H,22,23)
InChIKeyVJCCWFNUFSJBNG-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.57
Rot. Bonds4

About (2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide

(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide (PubChem CID 86270792) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is (2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide.

Molecular Properties

Compound Name(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
PubChem CID86270792
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O/c19-15-4-1-12(2-5-15)17(10-20)18(23)22-16-6-3-14-11-21-8-7-13(14)9-16/h1-9,11,17H,10,20H2,(H,22,23)
InChIKeyVJCCWFNUFSJBNG-UHFFFAOYSA-N
XLogP3.57
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031535
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-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 155582967
3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
CID 157431706
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid
CID 174027290
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate
CID 177379971

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide?
The IUPAC name of (2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide (CID 86270792) is (2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide.
What is the SMILES notation for (2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide?
The canonical SMILES for (2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide?
The InChIKey is VJCCWFNUFSJBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-15-4-1-12(2-5-15)17(10-20)18(23)22-16-6-3-14-11-21-8-7-13(14)9-16/h1-9,11,17H,10,20H2,(H,22,23).
What are the key properties of (2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide?
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide has a molecular weight of 325.80 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide is sourced from PubChem (CID 86270792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).