2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C20H18N2O2 — CID 69047243

IUPAC2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2
InChIInChI=1S/C20H18N2O2/c23-20(24)18-6-3-4-14-12-22(11-9-16(14)18)13-15-8-10-21-19-7-2-1-5-17(15)19/h1-8,10H,9,11-13H2,(H,23,24)
InChIKeyXAPFRCLMGDYRDV-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.49
Rot. Bonds3

About 2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 69047243) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID69047243
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2
InChIInChI=1S/C20H18N2O2/c23-20(24)18-6-3-4-14-12-22(11-9-16(14)18)13-15-8-10-21-19-7-2-1-5-17(15)19/h1-8,10H,9,11-13H2,(H,23,24)
InChIKeyXAPFRCLMGDYRDV-UHFFFAOYSA-N
XLogP3.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 24958482
N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 143708996
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559402
1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 24959200
1-(quinolin-4-ylmethyl)piperidin-4-one
CID 79235169
2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559311
2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 166291482
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559501
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

Frequently Asked Questions

What is the IUPAC name of 2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 69047243) is 2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2.
What is the InChIKey of 2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is XAPFRCLMGDYRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-20(24)18-6-3-4-14-12-22(11-9-16(14)18)13-15-8-10-21-19-7-2-1-5-17(15)19/h1-8,10H,9,11-13H2,(H,23,24).
What are the key properties of 2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 318.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 69047243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).