(1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

C17H19NO3 — CID 1225798

IUPAC(1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCCc2ccccc21
InChIInChI=1S/C17H19NO3/c19-16(13-8-2-3-9-14(13)17(20)21)18-11-5-7-12-6-1-4-10-15(12)18/h1-4,6,10,13-14H,5,7-9,11H2,(H,20,21)/t13-,14+/m0/s1
InChIKeyWESSEJFWPVPLHR-UONOGXRCSA-N
MW285.34 g/mol
LogP2.63
Rot. Bonds2

About (1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 1225798) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID1225798
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCCc2ccccc21
InChIInChI=1S/C17H19NO3/c19-16(13-8-2-3-9-14(13)17(20)21)18-11-5-7-12-6-1-4-10-15(12)18/h1-4,6,10,13-14H,5,7-9,11H2,(H,20,21)/t13-,14+/m0/s1
InChIKeyWESSEJFWPVPLHR-UONOGXRCSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carboxylic acid
CID 139695348
(1S,6R)-6-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7372088
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 7101559
(1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100810787
(1R,2S,3S,4S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40555350
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 11921007
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
2-(3,4-dihydro-2H-quinolin-1-yl)cyclopentane-1-carboxylic acid
CID 63068563
1-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-4-carboxylic acid
CID 28513192
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
2-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 109141427
(3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120959

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 1225798) is (1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCCc2ccccc21.
What is the InChIKey of (1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WESSEJFWPVPLHR-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16(13-8-2-3-9-14(13)17(20)21)18-11-5-7-12-6-1-4-10-15(12)18/h1-4,6,10,13-14H,5,7-9,11H2,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1225798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).