3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide

C19H19N3O2 — CID 59563754

IUPAC3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
SMILESCc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1O
InChIInChI=1S/C19H19N3O2/c1-12-8-14(3-5-18(12)23)17(10-20)19(24)22-16-4-2-15-11-21-7-6-13(15)9-16/h2-9,11,17,23H,10,20H2,1H3,(H,22,24)
InChIKeyJQJZTJLGOHMYCT-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.93
Rot. Bonds4

About 3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide

3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide (PubChem CID 59563754) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide.

Molecular Properties

Compound Name3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
PubChem CID59563754
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
SMILESCc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1O
InChIInChI=1S/C19H19N3O2/c1-12-8-14(3-5-18(12)23)17(10-20)19(24)22-16-4-2-15-11-21-7-6-13(15)9-16/h2-9,11,17,23H,10,20H2,1H3,(H,22,24)
InChIKeyJQJZTJLGOHMYCT-UHFFFAOYSA-N
XLogP2.93
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
CID 155582872
CID 155582872
3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 155582967
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid
CID 174027290
3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
CID 174027469
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
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-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
CID 174027234

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide?
The IUPAC name of 3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide (CID 59563754) is 3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide.
What is the SMILES notation for 3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide?
The canonical SMILES for 3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide is Cc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1O.
What is the InChIKey of 3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide?
The InChIKey is JQJZTJLGOHMYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12-8-14(3-5-18(12)23)17(10-20)19(24)22-16-4-2-15-11-21-7-6-13(15)9-16/h2-9,11,17,23H,10,20H2,1H3,(H,22,24).
What are the key properties of 3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide?
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide has a molecular weight of 321.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide is sourced from PubChem (CID 59563754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).