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

C20H22BN3O4 — CID 174027290

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid
SMILESCOCc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1B(O)O
InChIInChI=1S/C20H22BN3O4/c1-28-12-16-8-14(3-5-19(16)21(26)27)18(10-22)20(25)24-17-4-2-15-11-23-7-6-13(15)9-17/h2-9,11,18,26-27H,10,12,22H2,1H3,(H,24,25)
InChIKeyMUUNORVHXTWPPF-UHFFFAOYSA-N
MW379.23 g/mol
LogP0.74
Rot. Bonds7

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

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid (PubChem CID 174027290) has the molecular formula C20H22BN3O4 and a molecular weight of 379.23 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid
PubChem CID174027290
Molecular FormulaC20H22BN3O4
Molecular Weight379.23 g/mol
Exact Mass379.17
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid
SMILESCOCc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1B(O)O
InChIInChI=1S/C20H22BN3O4/c1-28-12-16-8-14(3-5-19(16)21(26)27)18(10-22)20(25)24-17-4-2-15-11-23-7-6-13(15)9-17/h2-9,11,18,26-27H,10,12,22H2,1H3,(H,24,25)
InChIKeyMUUNORVHXTWPPF-UHFFFAOYSA-N
XLogP0.74
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 50.74
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

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 155582967
(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-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
CID 174027234
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]methylboronic acid
CID 174027273
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid
CID 174027265
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid (CID 174027290) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid is COCc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1B(O)O.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid?
The InChIKey is MUUNORVHXTWPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BN3O4/c1-28-12-16-8-14(3-5-19(16)21(26)27)18(10-22)20(25)24-17-4-2-15-11-23-7-6-13(15)9-17/h2-9,11,18,26-27H,10,12,22H2,1H3,(H,24,25).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid has a molecular weight of 379.23 g/mol, XLogP of 0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 174027290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).