3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide

C19H19N3O2 — CID 59563782

IUPAC3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1
InChIInChI=1S/C19H19N3O2/c20-10-18(14-3-1-13(12-23)2-4-14)19(24)22-17-6-5-16-11-21-8-7-15(16)9-17/h1-9,11,18,23H,10,12,20H2,(H,22,24)
InChIKeyLTXBFJFJUIJOQE-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.41
Rot. Bonds5

About 3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide

3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide (PubChem CID 59563782) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide.

Molecular Properties

Compound Name3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
PubChem CID59563782
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1
InChIInChI=1S/C19H19N3O2/c20-10-18(14-3-1-13(12-23)2-4-14)19(24)22-17-6-5-16-11-21-8-7-15(16)9-17/h1-9,11,18,23H,10,12,20H2,(H,22,24)
InChIKeyLTXBFJFJUIJOQE-UHFFFAOYSA-N
XLogP2.41
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Netarsudil
CID 66599893
AR-13324 M1 metabolite
CID 134128281
3-Amino-n-(isoquinolin-6-yl)-2-phenylpropanamide
CID 46183900
3-amino-2-(4-fluorophenyl)-N-isoquinolin-6-ylpropanamide
CID 46184600
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
3-amino-N-isoquinolin-6-yl-2-(4-methylphenyl)propanamide
CID 59563759
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
3-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylpropanamide
CID 70833218
3-amino-N-isoquinolin-6-yl-2-naphthalen-1-ylpropanamide
CID 127028823
3-amino-N-isoquinolin-6-yl-2-naphthalen-2-ylpropanamide
CID 127028824
(2S)-3-amino-N-isoquinolin-6-yl-2-phenylpropanamide
CID 127031527

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide?
The IUPAC name of 3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide (CID 59563782) is 3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide.
What is the SMILES notation for 3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide?
The canonical SMILES for 3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1.
What is the InChIKey of 3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide?
The InChIKey is LTXBFJFJUIJOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c20-10-18(14-3-1-13(12-23)2-4-14)19(24)22-17-6-5-16-11-21-8-7-15(16)9-17/h1-9,11,18,23H,10,12,20H2,(H,22,24).
What are the key properties of 3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide?
3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide has a molecular weight of 321.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide is sourced from PubChem (CID 59563782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).