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

C15H19NO3 — CID 65067134

IUPAC2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C1CCCOC1
InChIInChI=1S/C15H19NO3/c17-15(18)14-13-6-2-1-4-11(13)7-8-16(14)12-5-3-9-19-10-12/h1-2,4,6,12,14H,3,5,7-10H2,(H,17,18)
InChIKeyRLPZSNWEBBEZGM-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.85
Rot. Bonds2

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

2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 65067134) 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-1-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID65067134
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C1CCCOC1
InChIInChI=1S/C15H19NO3/c17-15(18)14-13-6-2-1-4-11(13)7-8-16(14)12-5-3-9-19-10-12/h1-2,4,6,12,14H,3,5,7-10H2,(H,17,18)
InChIKeyRLPZSNWEBBEZGM-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 63934827
2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 64747377
2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260731
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
2-[1-(oxan-3-yl)-2,3-dihydroindol-3-yl]acetic acid
CID 107135407
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone
CID 124626452
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-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107135412
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-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260613

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 65067134) is 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is RLPZSNWEBBEZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(18)14-13-6-2-1-4-11(13)7-8-16(14)12-5-3-9-19-10-12/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-1-carboxylic acid?
2-(oxan-3-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-3-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 65067134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).