2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid

C17H21NO3 — CID 83091156

IUPAC2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1N1CCc2ccccc2C1=O
InChIInChI=1S/C17H21NO3/c19-16-13-7-5-4-6-12(13)10-11-18(16)15-9-3-1-2-8-14(15)17(20)21/h4-7,14-15H,1-3,8-11H2,(H,20,21)
InChIKeyPVBZWMFSSVIGCL-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.72
Rot. Bonds2

About 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid

2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid (PubChem CID 83091156) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid
PubChem CID83091156
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1N1CCc2ccccc2C1=O
InChIInChI=1S/C17H21NO3/c19-16-13-7-5-4-6-12(13)10-11-18(16)15-9-3-1-2-8-14(15)17(20)21/h4-7,14-15H,1-3,8-11H2,(H,20,21)
InChIKeyPVBZWMFSSVIGCL-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 16226845
2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 570005
3-(1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)propanoic acid
CID 4962537
(2-Acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2770902
1-Benzoylpiperidine-3-carboxylic acid
CID 3136474
3-(3-Fluorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3241583
3-(2,4-Dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179670
1-(2-Methylbenzoyl)piperidine-4-carboxylic acid
CID 754891
6-(2,4-Dioxo-3-azatricyclo(7.3.1.0^(5,13))trideca-1(13),5,7,9,11-pentaen-3-yl)hexanoic acid
CID 2787079
2-(4-Methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 653458
3-(4-oxo-3,4,6,7-tetrahydro-2H-pyrido[2,1-a]isoquinolin-1-yl)propanoic acid
CID 1134635
3-(4-Ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179676

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid (CID 83091156) is 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1N1CCc2ccccc2C1=O.
What is the InChIKey of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid?
The InChIKey is PVBZWMFSSVIGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16-13-7-5-4-6-12(13)10-11-18(16)15-9-3-1-2-8-14(15)17(20)21/h4-7,14-15H,1-3,8-11H2,(H,20,21).
What are the key properties of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid?
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 83091156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).