1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid

C16H18N2O2 — CID 106767371

IUPAC1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid
SMILESC=CCN(c1ncc(C(=O)O)c2ccccc12)C(C)C
InChIInChI=1S/C16H18N2O2/c1-4-9-18(11(2)3)15-13-8-6-5-7-12(13)14(10-17-15)16(19)20/h4-8,10-11H,1,9H2,2-3H3,(H,19,20)
InChIKeyOQFIKEGKBLUUAD-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.33
Rot. Bonds5

About 1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid

1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid (PubChem CID 106767371) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid
PubChem CID106767371
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid
SMILESC=CCN(c1ncc(C(=O)O)c2ccccc12)C(C)C
InChIInChI=1S/C16H18N2O2/c1-4-9-18(11(2)3)15-13-8-6-5-7-12(13)14(10-17-15)16(19)20/h4-8,10-11H,1,9H2,2-3H3,(H,19,20)
InChIKeyOQFIKEGKBLUUAD-UHFFFAOYSA-N
XLogP3.33
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid
CID 106767321
4-[ethyl(propan-2-yl)amino]quinoline-3-carboxylic acid
CID 61340980
1-[cyclopentyl(methyl)amino]isoquinoline-4-carboxylic acid
CID 106766543
1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid
CID 106767444
1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971
1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
CID 106766559
4-[ethyl(2-methylpropyl)amino]quinoline-3-carboxylic acid
CID 61341531
1-(4-methylpentoxy)isoquinoline-4-carboxylic acid
CID 106765776
4-[methyl(propan-2-yl)amino]quinoline-3-carboxylic acid
CID 61339360
1-ethylsulfanylisoquinoline-4-carboxylic acid
CID 106767763
6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid
CID 80632146
4-(diethylamino)quinoline-3-carboxylic acid
CID 13295830

Frequently Asked Questions

What is the IUPAC name of 1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid (CID 106767371) is 1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid is C=CCN(c1ncc(C(=O)O)c2ccccc12)C(C)C.
What is the InChIKey of 1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid?
The InChIKey is OQFIKEGKBLUUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-4-9-18(11(2)3)15-13-8-6-5-7-12(13)14(10-17-15)16(19)20/h4-8,10-11H,1,9H2,2-3H3,(H,19,20).
What are the key properties of 1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid?
1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).