[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid

C20H22BN3O3 — CID 174027273

IUPAC[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid
SMILESCc1c(CB(O)O)cccc1C(CN)C(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C20H22BN3O3/c1-13-15(10-21(26)27)3-2-4-18(13)19(11-22)20(25)24-17-6-5-16-12-23-8-7-14(16)9-17/h2-9,12,19,26-27H,10-11,22H2,1H3,(H,24,25)
InChIKeyUMLITHYHOPVMCG-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.78
Rot. Bonds6

About [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid

[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid (PubChem CID 174027273) has the molecular formula C20H22BN3O3 and a molecular weight of 363.23 g/mol. Its IUPAC name is [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid.

Molecular Properties

Compound Name[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid
PubChem CID174027273
Molecular FormulaC20H22BN3O3
Molecular Weight363.23 g/mol
Exact Mass363.18
IUPAC Name[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid
SMILESCc1c(CB(O)O)cccc1C(CN)C(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C20H22BN3O3/c1-13-15(10-21(26)27)3-2-4-18(13)19(11-22)20(25)24-17-6-5-16-12-23-8-7-14(16)9-17/h2-9,12,19,26-27H,10-11,22H2,1H3,(H,24,25)
InChIKeyUMLITHYHOPVMCG-UHFFFAOYSA-N
XLogP1.78
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid with MolForge

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Related Compounds

[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-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-5-yl)-N-isoquinolin-6-ylpropanamide
CID 174027284
[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-[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
(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
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
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763

Frequently Asked Questions

What is the IUPAC name of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid?
The IUPAC name of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid (CID 174027273) is [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid.
What is the SMILES notation for [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid?
The canonical SMILES for [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid is Cc1c(CB(O)O)cccc1C(CN)C(=O)Nc1ccc2cnccc2c1.
What is the InChIKey of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid?
The InChIKey is UMLITHYHOPVMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BN3O3/c1-13-15(10-21(26)27)3-2-4-18(13)19(11-22)20(25)24-17-6-5-16-12-23-8-7-14(16)9-17/h2-9,12,19,26-27H,10-11,22H2,1H3,(H,24,25).
What are the key properties of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid?
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid has a molecular weight of 363.23 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid is sourced from PubChem (CID 174027273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).