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

C15H19NO3 — CID 63934827

IUPAC2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C1CCOCC1
InChIInChI=1S/C15H19NO3/c17-15(18)14-13-4-2-1-3-11(13)5-8-16(14)12-6-9-19-10-7-12/h1-4,12,14H,5-10H2,(H,17,18)
InChIKeyBSIXEOGCAKTKNU-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.85
Rot. Bonds2

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

2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 63934827) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID63934827
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C1CCOCC1
InChIInChI=1S/C15H19NO3/c17-15(18)14-13-4-2-1-3-11(13)5-8-16(14)12-6-9-19-10-7-12/h1-4,12,14H,5-10H2,(H,17,18)
InChIKeyBSIXEOGCAKTKNU-UHFFFAOYSA-N
XLogP1.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067134
2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 64747377
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067481
2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067131
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 114805857
2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79673378
2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75497707
oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162633951
2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067182
2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 116677501
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 63934827) is 2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is BSIXEOGCAKTKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(18)14-13-4-2-1-3-11(13)5-8-16(14)12-6-9-19-10-7-12/h1-4,12,14H,5-10H2,(H,17,18).
What are the key properties of 2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 63934827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).