1-propan-2-yloxyisoquinoline-3-carboxylic acid

C13H13NO3 — CID 43166463

IUPAC1-propan-2-yloxyisoquinoline-3-carboxylic acid
SMILESCC(C)Oc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C13H13NO3/c1-8(2)17-12-10-6-4-3-5-9(10)7-11(14-12)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyLJUCYZSDTXTORG-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.72
Rot. Bonds3

About 1-propan-2-yloxyisoquinoline-3-carboxylic acid

1-propan-2-yloxyisoquinoline-3-carboxylic acid (PubChem CID 43166463) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-propan-2-yloxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yloxyisoquinoline-3-carboxylic acid
PubChem CID43166463
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-propan-2-yloxyisoquinoline-3-carboxylic acid
SMILESCC(C)Oc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C13H13NO3/c1-8(2)17-12-10-6-4-3-5-9(10)7-11(14-12)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyLJUCYZSDTXTORG-UHFFFAOYSA-N
XLogP2.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylpentoxy)isoquinoline-3-carboxylic acid
CID 43343320
1,3-di(propan-2-yloxy)isoquinoline
CID 68980683
1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid
CID 79672338
1-(4-bromophenoxy)isoquinoline-3-carboxylic acid
CID 43343300
1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid
CID 61103650
1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid
CID 61102288
1-(cyclopropylmethoxy)isoquinoline-3-carboxylic acid
CID 43343317
1-(dimethylamino)isoquinoline-3-carboxylic acid
CID 43166521
1-[(5-chloro-3-pyridinyl)oxy]isoquinoline-3-carboxylic acid
CID 64600585
1-propan-2-yloxy-3-pyridin-4-ylisoquinoline
CID 58755524
6-propan-2-yloxyphenanthridine
CID 71037197
1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid
CID 113426057

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1-propan-2-yloxyisoquinoline-3-carboxylic acid (CID 43166463) is 1-propan-2-yloxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-propan-2-yloxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-propan-2-yloxyisoquinoline-3-carboxylic acid is CC(C)Oc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-propan-2-yloxyisoquinoline-3-carboxylic acid?
The InChIKey is LJUCYZSDTXTORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(2)17-12-10-6-4-3-5-9(10)7-11(14-12)13(15)16/h3-8H,1-2H3,(H,15,16).
What are the key properties of 1-propan-2-yloxyisoquinoline-3-carboxylic acid?
1-propan-2-yloxyisoquinoline-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 43166463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).