1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid

C15H18N2O3 — CID 61103650

IUPAC1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid
SMILESCN(C)CCCOc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H18N2O3/c1-17(2)8-5-9-20-14-12-7-4-3-6-11(12)10-13(16-14)15(18)19/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19)
InChIKeyNIJJKIVHTWFICL-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.26
Rot. Bonds6

About 1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid

1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid (PubChem CID 61103650) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid
PubChem CID61103650
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid
SMILESCN(C)CCCOc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H18N2O3/c1-17(2)8-5-9-20-14-12-7-4-3-6-11(12)10-13(16-14)15(18)19/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19)
InChIKeyNIJJKIVHTWFICL-UHFFFAOYSA-N
XLogP2.26
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid
CID 61102288
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-[2-(dimethylamino)ethoxy]isoquinolin-3-yl]methanol
CID 61254873
1-(dimethylamino)isoquinoline-3-carboxylic acid
CID 43166521
1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid
CID 43166513
4-[3-(dimethylamino)propoxy]-N-methylquinazolin-2-amine
CID 80870725
1-(4-bromophenoxy)isoquinoline-3-carboxylic acid
CID 43343300
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid
CID 63726897
4-(3-methoxypropoxy)quinoline-2-carboxylic acid
CID 55184879

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid (CID 61103650) is 1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid is CN(C)CCCOc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid?
The InChIKey is NIJJKIVHTWFICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-17(2)8-5-9-20-14-12-7-4-3-6-11(12)10-13(16-14)15(18)19/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid?
1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61103650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).