1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid

C16H20N2O3 — CID 61102288

IUPAC1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid
SMILESCCN(CC)CCOc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C16H20N2O3/c1-3-18(4-2)9-10-21-15-13-8-6-5-7-12(13)11-14(17-15)16(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeySZYLCKMQZSGCQL-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.65
Rot. Bonds7

About 1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid

1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid (PubChem CID 61102288) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid
PubChem CID61102288
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid
SMILESCCN(CC)CCOc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C16H20N2O3/c1-3-18(4-2)9-10-21-15-13-8-6-5-7-12(13)11-14(17-15)16(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeySZYLCKMQZSGCQL-UHFFFAOYSA-N
XLogP2.65
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid
CID 61103650
1-(4-methylpentoxy)isoquinoline-3-carboxylic acid
CID 43343320
1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid
CID 79672338
1-(cyclopropylmethoxy)isoquinoline-3-carboxylic acid
CID 43343317
1-propan-2-yloxyisoquinoline-3-carboxylic acid
CID 43166463
1-[ethyl(propyl)amino]isoquinoline-3-carboxylic acid
CID 43269013
3-[2-(diethylamino)ethoxy]benzo[b]acridine-12-carboxylic acid
CID 22071081
2-[2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20988281
1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid
CID 43166513
1-(dimethylamino)isoquinoline-3-carboxylic acid
CID 43166521
N,N-diethyl-2-(2-phenylpyrazolo[1,5-a]quinazolin-5-yl)oxyethanamine;hydrochloride
CID 73334174
[1-[2-(dimethylamino)ethoxy]isoquinolin-3-yl]methanol
CID 61254873

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid (CID 61102288) is 1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid is CCN(CC)CCOc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid?
The InChIKey is SZYLCKMQZSGCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-18(4-2)9-10-21-15-13-8-6-5-7-12(13)11-14(17-15)16(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid?
1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61102288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).