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

C21H25BN4O3 — CID 174027265

IUPAC[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid
SMILESCN(C)Cc1c(B(O)O)cccc1C(CN)C(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C21H25BN4O3/c1-26(2)13-19-17(4-3-5-20(19)22(28)29)18(11-23)21(27)25-16-7-6-15-12-24-9-8-14(15)10-16/h3-10,12,18,28-29H,11,13,23H2,1-2H3,(H,25,27)
InChIKeyWTPPXYRPCINNGP-UHFFFAOYSA-N
MW392.27 g/mol
LogP0.66
Rot. Bonds7

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

[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid (PubChem CID 174027265) has the molecular formula C21H25BN4O3 and a molecular weight of 392.27 g/mol. Its IUPAC name is [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid
PubChem CID174027265
Molecular FormulaC21H25BN4O3
Molecular Weight392.27 g/mol
Exact Mass392.20
IUPAC Name[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid
SMILESCN(C)Cc1c(B(O)O)cccc1C(CN)C(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C21H25BN4O3/c1-26(2)13-19-17(4-3-5-20(19)22(28)29)18(11-23)21(27)25-16-7-6-15-12-24-9-8-14(15)10-16/h3-10,12,18,28-29H,11,13,23H2,1-2H3,(H,25,27)
InChIKeyWTPPXYRPCINNGP-UHFFFAOYSA-N
XLogP0.66
TPSA111.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid
CID 174027273
[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-[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
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
CID 157431706
(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
CID 167567504

Frequently Asked Questions

What is the IUPAC name of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid?
The IUPAC name of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid (CID 174027265) is [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid?
The canonical SMILES for [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid is CN(C)Cc1c(B(O)O)cccc1C(CN)C(=O)Nc1ccc2cnccc2c1.
What is the InChIKey of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid?
The InChIKey is WTPPXYRPCINNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN4O3/c1-26(2)13-19-17(4-3-5-20(19)22(28)29)18(11-23)21(27)25-16-7-6-15-12-24-9-8-14(15)10-16/h3-10,12,18,28-29H,11,13,23H2,1-2H3,(H,25,27).
What are the key properties of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid?
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid has a molecular weight of 392.27 g/mol, XLogP of 0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid is sourced from PubChem (CID 174027265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).