2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C15H21NO4 — CID 104559511

IUPAC2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCOCC(O)CN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-2-20-10-12(17)9-16-7-6-13-11(8-16)4-3-5-14(13)15(18)19/h3-5,12,17H,2,6-10H2,1H3,(H,18,19)
InChIKeyPEUBSKXWSJYVPX-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.14
Rot. Bonds6

About 2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559511) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559511
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCOCC(O)CN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-2-20-10-12(17)9-16-7-6-13-11(8-16)4-3-5-14(13)15(18)19/h3-5,12,17H,2,6-10H2,1H3,(H,18,19)
InChIKeyPEUBSKXWSJYVPX-UHFFFAOYSA-N
XLogP1.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
CID 63933575
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethoxypropan-2-ol
CID 63931900
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113473925
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557728
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559322
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255
1-(3-ethoxy-2-hydroxypropyl)piperidin-4-one
CID 63931756

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559511) is 2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CCOCC(O)CN1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is PEUBSKXWSJYVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-20-10-12(17)9-16-7-6-13-11(8-16)4-3-5-14(13)15(18)19/h3-5,12,17H,2,6-10H2,1H3,(H,18,19).
What are the key properties of 2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).