1-(tert-butylamino)isoquinoline-6-carboxylic acid

C14H16N2O2 — CID 82571389

IUPAC1-(tert-butylamino)isoquinoline-6-carboxylic acid
SMILESCC(C)(C)Nc1nccc2cc(C(=O)O)ccc12
InChIInChI=1S/C14H16N2O2/c1-14(2,3)16-12-11-5-4-10(13(17)18)8-9(11)6-7-15-12/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyGTPPFKFGJFNBJU-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.14
Rot. Bonds2

About 1-(tert-butylamino)isoquinoline-6-carboxylic acid

1-(tert-butylamino)isoquinoline-6-carboxylic acid (PubChem CID 82571389) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(tert-butylamino)isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-(tert-butylamino)isoquinoline-6-carboxylic acid
PubChem CID82571389
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-(tert-butylamino)isoquinoline-6-carboxylic acid
SMILESCC(C)(C)Nc1nccc2cc(C(=O)O)ccc12
InChIInChI=1S/C14H16N2O2/c1-14(2,3)16-12-11-5-4-10(13(17)18)8-9(11)6-7-15-12/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyGTPPFKFGJFNBJU-UHFFFAOYSA-N
XLogP3.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid
CID 82571400
1-anilinoisoquinoline-6-carboxylic acid
CID 82571407
1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid
CID 82571152
1-ethoxyisoquinoline-6-carboxylic acid
CID 82569742
1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid
CID 82571138
1-N-tert-butylisoquinoline-1,7-diamine
CID 82570059
1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
CID 82571132
methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate
CID 156565059
2-[(6-chloroisoquinolin-1-yl)amino]acetic acid
CID 82571044
2-[(7-methoxyisoquinolin-1-yl)amino]-2-methylpentanoic acid
CID 106535969
methyl 1-bromoisoquinoline-6-carboxylate
CID 82571453
1-(1-chloroisoquinolin-6-yl)ethanone
CID 119018146

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)isoquinoline-6-carboxylic acid?
The IUPAC name of 1-(tert-butylamino)isoquinoline-6-carboxylic acid (CID 82571389) is 1-(tert-butylamino)isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-(tert-butylamino)isoquinoline-6-carboxylic acid?
The canonical SMILES for 1-(tert-butylamino)isoquinoline-6-carboxylic acid is CC(C)(C)Nc1nccc2cc(C(=O)O)ccc12.
What is the InChIKey of 1-(tert-butylamino)isoquinoline-6-carboxylic acid?
The InChIKey is GTPPFKFGJFNBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)16-12-11-5-4-10(13(17)18)8-9(11)6-7-15-12/h4-8H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 1-(tert-butylamino)isoquinoline-6-carboxylic acid?
1-(tert-butylamino)isoquinoline-6-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)isoquinoline-6-carboxylic acid is sourced from PubChem (CID 82571389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).