2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid

C18H27NO3 — CID 142749365

IUPAC2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid
SMILESCCCCC(CCN1Cc2ccccc2C[C@H]1CO)C(=O)O
InChIInChI=1S/C18H27NO3/c1-2-3-6-14(18(21)22)9-10-19-12-16-8-5-4-7-15(16)11-17(19)13-20/h4-5,7-8,14,17,20H,2-3,6,9-13H2,1H3,(H,21,22)/t14?,17-/m0/s1
InChIKeyOBSKDFZPUFRTFW-JRZJBTRGSA-N
MW305.42 g/mol
LogP2.69
Rot. Bonds8

About 2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid

2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid (PubChem CID 142749365) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid.

Molecular Properties

Compound Name2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid
PubChem CID142749365
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid
SMILESCCCCC(CCN1Cc2ccccc2C[C@H]1CO)C(=O)O
InChIInChI=1S/C18H27NO3/c1-2-3-6-14(18(21)22)9-10-19-12-16-8-5-4-7-15(16)11-17(19)13-20/h4-5,7-8,14,17,20H,2-3,6,9-13H2,1H3,(H,21,22)/t14?,17-/m0/s1
InChIKeyOBSKDFZPUFRTFW-JRZJBTRGSA-N
XLogP2.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid with MolForge

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Related Compounds

2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
[5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid
CID 157055493
butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 145027243
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
2-[2-(4-phenylpiperazin-1-yl)ethyl]hexanoic acid;dihydrochloride
CID 142749388
[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen
CID 177039068
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol
CID 21224017
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107146674
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid?
The IUPAC name of 2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid (CID 142749365) is 2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid.
What is the SMILES notation for 2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid?
The canonical SMILES for 2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid is CCCCC(CCN1Cc2ccccc2C[C@H]1CO)C(=O)O.
What is the InChIKey of 2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid?
The InChIKey is OBSKDFZPUFRTFW-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-6-14(18(21)22)9-10-19-12-16-8-5-4-7-15(16)11-17(19)13-20/h4-5,7-8,14,17,20H,2-3,6,9-13H2,1H3,(H,21,22)/t14?,17-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid?
2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid has a molecular weight of 305.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid is sourced from PubChem (CID 142749365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).