3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide

C20H19BN4O3 — CID 174027469

IUPAC3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
SMILESCC1=Nc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2B(O)O1
InChIInChI=1S/C20H19BN4O3/c1-12-24-19-5-3-14(9-18(19)21(27)28-12)17(10-22)20(26)25-16-4-2-15-11-23-7-6-13(15)8-16/h2-9,11,17,27H,10,22H2,1H3,(H,25,26)
InChIKeyBXJBXJIQVXRZOZ-UHFFFAOYSA-N
MW374.21 g/mol
LogP1.68
Rot. Bonds4

About 3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide

3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide (PubChem CID 174027469) has the molecular formula C20H19BN4O3 and a molecular weight of 374.21 g/mol. Its IUPAC name is 3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide.

Molecular Properties

Compound Name3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
PubChem CID174027469
Molecular FormulaC20H19BN4O3
Molecular Weight374.21 g/mol
Exact Mass374.16
IUPAC Name3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
SMILESCC1=Nc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2B(O)O1
InChIInChI=1S/C20H19BN4O3/c1-12-24-19-5-3-14(9-18(19)21(27)28-12)17(10-22)20(26)25-16-4-2-15-11-23-7-6-13(15)8-16/h2-9,11,17,27H,10,22H2,1H3,(H,25,26)
InChIKeyBXJBXJIQVXRZOZ-UHFFFAOYSA-N
XLogP1.68
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-5-yl)-N-isoquinolin-6-ylpropanamide
CID 174027284
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
CID 174027464
(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167559034
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
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
[5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane
CID 167631353
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid
CID 174027290
CID 155582872
CID 155582872
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide?
The IUPAC name of 3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide (CID 174027469) is 3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide.
What is the SMILES notation for 3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide?
The canonical SMILES for 3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide is CC1=Nc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2B(O)O1.
What is the InChIKey of 3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide?
The InChIKey is BXJBXJIQVXRZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN4O3/c1-12-24-19-5-3-14(9-18(19)21(27)28-12)17(10-22)20(26)25-16-4-2-15-11-23-7-6-13(15)8-16/h2-9,11,17,27H,10,22H2,1H3,(H,25,26).
What are the key properties of 3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide?
3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide has a molecular weight of 374.21 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide is sourced from PubChem (CID 174027469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).