3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide

C17H23N3O — CID 107038893

IUPAC3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCNCc1ccc2cnccc2c1
InChIInChI=1S/C17H23N3O/c1-13(2)10-20-17(21)6-8-18-11-14-3-4-16-12-19-7-5-15(16)9-14/h3-5,7,9,12-13,18H,6,8,10-11H2,1-2H3,(H,20,21)
InChIKeyNPZTVNVYKLGKJY-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.49
Rot. Bonds7

About 3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide

3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide (PubChem CID 107038893) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide
PubChem CID107038893
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCNCc1ccc2cnccc2c1
InChIInChI=1S/C17H23N3O/c1-13(2)10-20-17(21)6-8-18-11-14-3-4-16-12-19-7-5-15(16)9-14/h3-5,7,9,12-13,18H,6,8,10-11H2,1-2H3,(H,20,21)
InChIKeyNPZTVNVYKLGKJY-UHFFFAOYSA-N
XLogP2.49
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-6-ylmethylamino)-N-(2-methylpropyl)propanamide
CID 102911831
2-(isoquinolin-6-ylmethylamino)-N-methylacetamide
CID 107037794
4-(isoquinolin-6-ylmethylamino)-3-methylbutan-1-ol
CID 107038561
2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
CID 107038218
1-N-(isoquinolin-6-ylmethyl)-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 107037727
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
CID 107037943
N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid
CID 166265909
ethyl 2-(isoquinolin-6-ylmethylamino)acetate
CID 107038009
N-(3-methylbutyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023656
N-(isoquinolin-6-ylmethyl)-2-pyrrolidin-1-ylpropan-1-amine
CID 107038742
N-(isoquinolin-6-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 107037714

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide (CID 107038893) is 3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCNCc1ccc2cnccc2c1.
What is the InChIKey of 3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide?
The InChIKey is NPZTVNVYKLGKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13(2)10-20-17(21)6-8-18-11-14-3-4-16-12-19-7-5-15(16)9-14/h3-5,7,9,12-13,18H,6,8,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide?
3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide has a molecular weight of 285.39 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 107038893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).