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

C21H24BN3O3 — CID 174027234

IUPAC3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(CCCB(O)O)c1
InChIInChI=1S/C21H24BN3O3/c23-13-20(17-5-1-3-15(11-17)4-2-9-22(27)28)21(26)25-19-7-6-18-14-24-10-8-16(18)12-19/h1,3,5-8,10-12,14,20,27-28H,2,4,9,13,23H2,(H,25,26)
InChIKeyCEYWGJBEXPPCGT-UHFFFAOYSA-N
MW377.25 g/mol
LogP2.32
Rot. Bonds8

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

3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid (PubChem CID 174027234) has the molecular formula C21H24BN3O3 and a molecular weight of 377.25 g/mol. Its IUPAC name is 3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid.

Molecular Properties

Compound Name3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
PubChem CID174027234
Molecular FormulaC21H24BN3O3
Molecular Weight377.25 g/mol
Exact Mass377.19
IUPAC Name3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(CCCB(O)O)c1
InChIInChI=1S/C21H24BN3O3/c23-13-20(17-5-1-3-15(11-17)4-2-9-22(27)28)21(26)25-19-7-6-18-14-24-10-8-16(18)12-19/h1,3,5-8,10-12,14,20,27-28H,2,4,9,13,23H2,(H,25,26)
InChIKeyCEYWGJBEXPPCGT-UHFFFAOYSA-N
XLogP2.32
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid
CID 174027273
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
[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-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid
CID 174027265
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-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031535
3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 155582967

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid?
The IUPAC name of 3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid (CID 174027234) is 3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid.
What is the SMILES notation for 3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid?
The canonical SMILES for 3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid is NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(CCCB(O)O)c1.
What is the InChIKey of 3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid?
The InChIKey is CEYWGJBEXPPCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN3O3/c23-13-20(17-5-1-3-15(11-17)4-2-9-22(27)28)21(26)25-19-7-6-18-14-24-10-8-16(18)12-19/h1,3,5-8,10-12,14,20,27-28H,2,4,9,13,23H2,(H,25,26).
What are the key properties of 3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid?
3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid has a molecular weight of 377.25 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid is sourced from PubChem (CID 174027234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).