1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid

C14H16N2O3 — CID 82571152

IUPAC1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid
SMILESCC(C)(CO)Nc1nccc2ccc(C(=O)O)cc12
InChIInChI=1S/C14H16N2O3/c1-14(2,8-17)16-12-11-7-10(13(18)19)4-3-9(11)5-6-15-12/h3-7,17H,8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyCIMXGRQOCGUTPT-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.12
Rot. Bonds4

About 1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid

1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid (PubChem CID 82571152) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid
PubChem CID82571152
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid
SMILESCC(C)(CO)Nc1nccc2ccc(C(=O)O)cc12
InChIInChI=1S/C14H16N2O3/c1-14(2,8-17)16-12-11-7-10(13(18)19)4-3-9(11)5-6-15-12/h3-7,17H,8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyCIMXGRQOCGUTPT-UHFFFAOYSA-N
XLogP2.12
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid?
The IUPAC name of 1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid (CID 82571152) is 1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid?
The canonical SMILES for 1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid is CC(C)(CO)Nc1nccc2ccc(C(=O)O)cc12.
What is the InChIKey of 1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid?
The InChIKey is CIMXGRQOCGUTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,8-17)16-12-11-7-10(13(18)19)4-3-9(11)5-6-15-12/h3-7,17H,8H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid?
1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid is sourced from PubChem (CID 82571152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).