2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H21NO3 — CID 65061926

IUPAC2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC1CC(N2Cc3ccccc3CC2C(=O)O)CCO1
InChIInChI=1S/C16H21NO3/c1-11-8-14(6-7-20-11)17-10-13-5-3-2-4-12(13)9-15(17)16(18)19/h2-5,11,14-15H,6-10H2,1H3,(H,18,19)
InChIKeyIMEJRGKJVGQFKA-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.07
Rot. Bonds2

About 2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 65061926) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID65061926
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC1CC(N2Cc3ccccc3CC2C(=O)O)CCO1
InChIInChI=1S/C16H21NO3/c1-11-8-14(6-7-20-11)17-10-13-5-3-2-4-12(13)9-15(17)16(18)19/h2-5,11,14-15H,6-10H2,1H3,(H,18,19)
InChIKeyIMEJRGKJVGQFKA-UHFFFAOYSA-N
XLogP2.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

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Related Compounds

2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061491
2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061683
2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061441
(3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104979068
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-[3-(5-methyloxolan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195987
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
(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
(3S)-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895549

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 65061926) is 2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC1CC(N2Cc3ccccc3CC2C(=O)O)CCO1.
What is the InChIKey of 2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IMEJRGKJVGQFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-8-14(6-7-20-11)17-10-13-5-3-2-4-12(13)9-15(17)16(18)19/h2-5,11,14-15H,6-10H2,1H3,(H,18,19).
What are the key properties of 2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 65061926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).