2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C17H23NO3 — CID 104559474

IUPAC2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(CC1(O)CCCCC1)C2
InChIInChI=1S/C17H23NO3/c19-16(20)15-6-4-5-13-11-18(10-7-14(13)15)12-17(21)8-2-1-3-9-17/h4-6,21H,1-3,7-12H2,(H,19,20)
InChIKeySRBCPGSJXLZIKY-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.44
Rot. Bonds3

About 2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559474) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559474
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(CC1(O)CCCCC1)C2
InChIInChI=1S/C17H23NO3/c19-16(20)15-6-4-5-13-11-18(10-7-14(13)15)12-17(21)8-2-1-3-9-17/h4-6,21H,1-3,7-12H2,(H,19,20)
InChIKeySRBCPGSJXLZIKY-UHFFFAOYSA-N
XLogP2.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopentan-1-ol
CID 65212502
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559322
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113473925
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559615
2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 166291482
2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559311
2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559336
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559474) is 2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCN(CC1(O)CCCCC1)C2.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is SRBCPGSJXLZIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-16(20)15-6-4-5-13-11-18(10-7-14(13)15)12-17(21)8-2-1-3-9-17/h4-6,21H,1-3,7-12H2,(H,19,20).
What are the key properties of 2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).