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

C17H21NO3 — CID 4688630

IUPAC2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H21NO3/c19-16(14-7-3-4-8-15(14)17(20)21)18-10-9-12-5-1-2-6-13(12)11-18/h1-2,5-6,14-15H,3-4,7-11H2,(H,20,21)
InChIKeyYMXKNOSJIYWEQI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.46
Rot. Bonds2

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

2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 4688630) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID4688630
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H21NO3/c19-16(14-7-3-4-8-15(14)17(20)21)18-10-9-12-5-1-2-6-13(12)11-18/h1-2,5-6,14-15H,3-4,7-11H2,(H,20,21)
InChIKeyYMXKNOSJIYWEQI-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
CID 63067209
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid
CID 114092405
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
(2-aminocyclopentyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 64824668
2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120977420
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid
CID 124606569
(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one
CID 129402879
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551
cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
CID 94373189
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134034276

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid (CID 4688630) is 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is YMXKNOSJIYWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(14-7-3-4-8-15(14)17(20)21)18-10-9-12-5-1-2-6-13(12)11-18/h1-2,5-6,14-15H,3-4,7-11H2,(H,20,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4688630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).