2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H21NO3 — CID 62875186

IUPAC2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1CC1CCCCO1
InChIInChI=1S/C16H21NO3/c18-16(19)15-9-12-5-1-2-6-13(12)10-17(15)11-14-7-3-4-8-20-14/h1-2,5-6,14-15H,3-4,7-11H2,(H,18,19)
InChIKeyUIZRRWMHJUIAAB-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.07
Rot. Bonds3

About 2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 62875186) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID62875186
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1CC1CCCCO1
InChIInChI=1S/C16H21NO3/c18-16(19)15-9-12-5-1-2-6-13(12)10-17(15)11-14-7-3-4-8-20-14/h1-2,5-6,14-15H,3-4,7-11H2,(H,18,19)
InChIKeyUIZRRWMHJUIAAB-UHFFFAOYSA-N
XLogP2.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124609302
1-(oxan-2-ylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902946
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
1-[2-(oxolan-2-yl)ethyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566587
1-(oxan-2-ylmethyl)piperidine-2-carboxylic acid
CID 43441213
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
1-[3-(oxolan-2-yl)propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 43172331
(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895934
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875851

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 62875186) is 2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1CC1CCCCO1.
What is the InChIKey of 2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is UIZRRWMHJUIAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-16(19)15-9-12-5-1-2-6-13(12)10-17(15)11-14-7-3-4-8-20-14/h1-2,5-6,14-15H,3-4,7-11H2,(H,18,19).
What are the key properties of 2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 62875186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).