2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide

C17H21N3O2 — CID 167796229

IUPAC2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide
SMILESCC(C)C(NC(=O)CCc1cccc2cnccc12)C(N)=O
InChIInChI=1S/C17H21N3O2/c1-11(2)16(17(18)22)20-15(21)7-6-12-4-3-5-13-10-19-9-8-14(12)13/h3-5,8-11,16H,6-7H2,1-2H3,(H2,18,22)(H,20,21)
InChIKeyTUTREIOPGOTAKL-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.79
Rot. Bonds6

About 2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide

2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide (PubChem CID 167796229) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide.

Molecular Properties

Compound Name2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide
PubChem CID167796229
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide
SMILESCC(C)C(NC(=O)CCc1cccc2cnccc12)C(N)=O
InChIInChI=1S/C17H21N3O2/c1-11(2)16(17(18)22)20-15(21)7-6-12-4-3-5-13-10-19-9-8-14(12)13/h3-5,8-11,16H,6-7H2,1-2H3,(H2,18,22)(H,20,21)
InChIKeyTUTREIOPGOTAKL-UHFFFAOYSA-N
XLogP1.79
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-isoquinolin-5-ylpropanamide
CID 82578287
2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
CID 107329581
2-isoquinolin-5-ylacetamide
CID 68785768
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115
4-isoquinolin-8-ylbutan-2-one
CID 103144158
2-hydroxy-3-(isoquinolin-5-ylmethylamino)propanamide
CID 106171853
5-(3-chloro-4-methylpentyl)isoquinoline
CID 64506425
(2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-4-ylmethyl)butanamide
CID 25354479
1-isoquinolin-8-ylpentan-3-one
CID 103144159
(3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 126450614
N-(isoquinolin-5-ylmethyl)-2-methylpentan-3-amine
CID 55118905
N-(1H-indazol-6-yl)-3-isoquinolin-5-ylpropanamide
CID 155966917

Frequently Asked Questions

What is the IUPAC name of 2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide?
The IUPAC name of 2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide (CID 167796229) is 2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide.
What is the SMILES notation for 2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide?
The canonical SMILES for 2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide is CC(C)C(NC(=O)CCc1cccc2cnccc12)C(N)=O.
What is the InChIKey of 2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide?
The InChIKey is TUTREIOPGOTAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(2)16(17(18)22)20-15(21)7-6-12-4-3-5-13-10-19-9-8-14(12)13/h3-5,8-11,16H,6-7H2,1-2H3,(H2,18,22)(H,20,21).
What are the key properties of 2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide?
2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide has a molecular weight of 299.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide is sourced from PubChem (CID 167796229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).