2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C21H21NO3 — CID 119212817

IUPAC2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)C1CCCc2ccccc21
InChIInChI=1S/C21H21NO3/c23-20(18-11-5-8-14-6-1-3-9-16(14)18)22-13-12-15-7-2-4-10-17(15)19(22)21(24)25/h1-4,6-7,9-10,18-19H,5,8,11-13H2,(H,24,25)
InChIKeyZDDOIQXYMOWQHG-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.32
Rot. Bonds2

About 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212817) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212817
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)C1CCCc2ccccc21
InChIInChI=1S/C21H21NO3/c23-20(18-11-5-8-14-6-1-3-9-16(14)18)22-13-12-15-7-2-4-10-17(15)19(22)21(24)25/h1-4,6-7,9-10,18-19H,5,8,11-13H2,(H,24,25)
InChIKeyZDDOIQXYMOWQHG-UHFFFAOYSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134034276
2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75497707
2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 81133703
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521012
2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212681
2-(4-methylpyrrolidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 63715839
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 102738316
(4-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134062077
[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 80678102
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405
(1-oxo-1,4-thiazinan-4-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95593666

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212817) is 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)C1CCCc2ccccc21.
What is the InChIKey of 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is ZDDOIQXYMOWQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c23-20(18-11-5-8-14-6-1-3-9-16(14)18)22-13-12-15-7-2-4-10-17(15)19(22)21(24)25/h1-4,6-7,9-10,18-19H,5,8,11-13H2,(H,24,25).
What are the key properties of 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).