2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C13H17NO4 — CID 82582338

IUPAC2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN(CC(O)CO)C2
InChIInChI=1S/C13H17NO4/c15-8-12(16)7-14-4-3-9-5-10(13(17)18)1-2-11(9)6-14/h1-2,5,12,15-16H,3-4,6-8H2,(H,17,18)
InChIKeyDYZQPYLLFRTYGC-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.10
Rot. Bonds4

About 2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 82582338) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID82582338
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN(CC(O)CO)C2
InChIInChI=1S/C13H17NO4/c15-8-12(16)7-14-4-3-9-5-10(13(17)18)1-2-11(9)6-14/h1-2,5,12,15-16H,3-4,6-8H2,(H,17,18)
InChIKeyDYZQPYLLFRTYGC-UHFFFAOYSA-N
XLogP0.10
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
5-(2,3-dihydroxypropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369235
3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
CID 110456958
1-(2,3-dihydroxypropyl)pyrrolidin-3-one
CID 67368319
potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride
CID 174057572
4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
CID 138039616
2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163493
3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol
CID 110457226
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
CID 82581564
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 138454790
2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 59174456

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 82582338) is 2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c(c1)CCN(CC(O)CO)C2.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is DYZQPYLLFRTYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-8-12(16)7-14-4-3-9-5-10(13(17)18)1-2-11(9)6-14/h1-2,5,12,15-16H,3-4,6-8H2,(H,17,18).
What are the key properties of 2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 82582338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).