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

C15H19NO3 — CID 65260731

IUPAC2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C2CCCOC2)Cc2ccccc21
InChIInChI=1S/C15H19NO3/c17-15(18)14-9-16(12-5-3-7-19-10-12)8-11-4-1-2-6-13(11)14/h1-2,4,6,12,14H,3,5,7-10H2,(H,17,18)
InChIKeySZYHRDUMGGKILJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.85
Rot. Bonds2

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

2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260731) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260731
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C2CCCOC2)Cc2ccccc21
InChIInChI=1S/C15H19NO3/c17-15(18)14-9-16(12-5-3-7-19-10-12)8-11-4-1-2-6-13(11)14/h1-2,4,6,12,14H,3,5,7-10H2,(H,17,18)
InChIKeySZYHRDUMGGKILJ-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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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260731) is 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C(O)C1CN(C2CCCOC2)Cc2ccccc21.
What is the InChIKey of 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is SZYHRDUMGGKILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(18)14-9-16(12-5-3-7-19-10-12)8-11-4-1-2-6-13(11)14/h1-2,4,6,12,14H,3,5,7-10H2,(H,17,18).
What are the key properties of 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-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-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65260731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).