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

C16H21N3O2 — CID 106766971

IUPAC1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
SMILESCC(C)N(C)CCNc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-11(2)19(3)9-8-17-15-13-7-5-4-6-12(13)14(10-18-15)16(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyVPOBBJPSMKCOCG-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.69
Rot. Bonds6

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

1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid (PubChem CID 106766971) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
PubChem CID106766971
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
SMILESCC(C)N(C)CCNc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-11(2)19(3)9-8-17-15-13-7-5-4-6-12(13)14(10-18-15)16(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyVPOBBJPSMKCOCG-UHFFFAOYSA-N
XLogP2.69
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
CID 106161917
1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid
CID 106767433
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
CID 106766559
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid
CID 106767321
4-[2-[methyl(propan-2-yl)amino]ethylamino]cinnoline-3-carboxylic acid
CID 64623948
1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
CID 106766757
1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid
CID 106767085
1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid
CID 106767646
methyl 1-(2-methoxyethylamino)isoquinoline-4-carboxylate
CID 22581201

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid (CID 106766971) is 1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid is CC(C)N(C)CCNc1ncc(C(=O)O)c2ccccc12.
What is the InChIKey of 1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid?
The InChIKey is VPOBBJPSMKCOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)19(3)9-8-17-15-13-7-5-4-6-12(13)14(10-18-15)16(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,20,21).
What are the key properties of 1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid?
1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).