1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid

C16H20N2O2S — CID 106767444

IUPAC1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid
SMILESCCC(CSC)N(C)c1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H20N2O2S/c1-4-11(10-21-3)18(2)15-13-8-6-5-7-12(13)14(9-17-15)16(19)20/h5-9,11H,4,10H2,1-3H3,(H,19,20)
InChIKeyBKKKRZKYFNSBKO-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.51
Rot. Bonds6

About 1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid

1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid (PubChem CID 106767444) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid
PubChem CID106767444
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid
SMILESCCC(CSC)N(C)c1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H20N2O2S/c1-4-11(10-21-3)18(2)15-13-8-6-5-7-12(13)14(9-17-15)16(19)20/h5-9,11H,4,10H2,1-3H3,(H,19,20)
InChIKeyBKKKRZKYFNSBKO-UHFFFAOYSA-N
XLogP3.51
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 112657921
1-[cyclopentyl(methyl)amino]isoquinoline-4-carboxylic acid
CID 106766543
5-amino-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboxamide
CID 112656986
1-ethylsulfanylisoquinoline-4-carboxylic acid
CID 106767763
[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-3-pyridinyl]methanol
CID 112663571
2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663509
1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid
CID 106767321
1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid
CID 106767371
4-amino-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663498
2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
CID 115986159
6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid
CID 112660363
1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid (CID 106767444) is 1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid is CCC(CSC)N(C)c1ncc(C(=O)O)c2ccccc12.
What is the InChIKey of 1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid?
The InChIKey is BKKKRZKYFNSBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-11(10-21-3)18(2)15-13-8-6-5-7-12(13)14(9-17-15)16(19)20/h5-9,11H,4,10H2,1-3H3,(H,19,20).
What are the key properties of 1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid?
1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid has a molecular weight of 304.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).