(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C14H19NO3 — CID 104895925

IUPAC(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1CCCCO
InChIInChI=1S/C14H19NO3/c16-8-4-3-7-15-10-12-6-2-1-5-11(12)9-13(15)14(17)18/h1-2,5-6,13,16H,3-4,7-10H2,(H,17,18)/t13-/m0/s1
InChIKeyNKGULUOWTHWLAL-ZDUSSCGKSA-N
MW249.31 g/mol
LogP1.27
Rot. Bonds5

About (3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895925) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895925
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1CCCCO
InChIInChI=1S/C14H19NO3/c16-8-4-3-7-15-10-12-6-2-1-5-11(12)9-13(15)14(17)18/h1-2,5-6,13,16H,3-4,7-10H2,(H,17,18)/t13-/m0/s1
InChIKeyNKGULUOWTHWLAL-ZDUSSCGKSA-N
XLogP1.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11266538
2-(3-methylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63191449
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403
(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107007899
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 22998294
(3S)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895835
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 114385367

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895925) is (3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1CCCCO.
What is the InChIKey of (3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is NKGULUOWTHWLAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO3/c16-8-4-3-7-15-10-12-6-2-1-5-11(12)9-13(15)14(17)18/h1-2,5-6,13,16H,3-4,7-10H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).