[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid

C18H18BN3O3 — CID 155582908

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(B(O)O)cc1
InChIInChI=1S/C18H18BN3O3/c20-10-17(12-1-4-15(5-2-12)19(24)25)18(23)22-16-6-3-14-11-21-8-7-13(14)9-16/h1-9,11,17,24-25H,10,20H2,(H,22,23)
InChIKeyUTXFYQOYXIBPAU-UHFFFAOYSA-N
MW335.17 g/mol
LogP0.60
Rot. Bonds5

About [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid (PubChem CID 155582908) has the molecular formula C18H18BN3O3 and a molecular weight of 335.17 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
PubChem CID155582908
Molecular FormulaC18H18BN3O3
Molecular Weight335.17 g/mol
Exact Mass335.14
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(B(O)O)cc1
InChIInChI=1S/C18H18BN3O3/c20-10-17(12-1-4-15(5-2-12)19(24)25)18(23)22-16-6-3-14-11-21-8-7-13(14)9-16/h1-9,11,17,24-25H,10,20H2,(H,22,23)
InChIKeyUTXFYQOYXIBPAU-UHFFFAOYSA-N
XLogP0.60
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid with MolForge

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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]-2-(methoxymethyl)phenyl]boronic acid
CID 174027290
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
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
CID 174027234
3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
CID 157431706
3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 155582967
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid
CID 174027265
3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031535

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid (CID 155582908) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid?
The InChIKey is UTXFYQOYXIBPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BN3O3/c20-10-17(12-1-4-15(5-2-12)19(24)25)18(23)22-16-6-3-14-11-21-8-7-13(14)9-16/h1-9,11,17,24-25H,10,20H2,(H,22,23).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid has a molecular weight of 335.17 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid is sourced from PubChem (CID 155582908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).