(1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H19NO3 — CID 100810787

IUPAC(1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](C(=O)N2CCCc3ccccc32)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H19NO3/c20-17(15-12-7-8-13(10-12)16(15)18(21)22)19-9-3-5-11-4-1-2-6-14(11)19/h1-2,4,6-8,12-13,15-16H,3,5,9-10H2,(H,21,22)/t12-,13+,15-,16+/m0/s1
InChIKeyIOFJUNNZKGARLU-LQKXBSAESA-N
MW297.35 g/mol
LogP2.49
Rot. Bonds2

About (1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100810787) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100810787
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](C(=O)N2CCCc3ccccc32)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H19NO3/c20-17(15-12-7-8-13(10-12)16(15)18(21)22)19-9-3-5-11-4-1-2-6-14(11)19/h1-2,4,6-8,12-13,15-16H,3,5,9-10H2,(H,21,22)/t12-,13+,15-,16+/m0/s1
InChIKeyIOFJUNNZKGARLU-LQKXBSAESA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.49
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

(1R,2S,3S,4S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40555350
3-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carboxylic acid
CID 139695348
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 11921007
(1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98189242
(1R,6S)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 1225798
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3625691
(2S)-1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184197
3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4610092
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 7101559
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-(2,3-dihydroindol-1-yl)methanone
CID 124554087
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100810787) is (1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@@H](C(=O)N2CCCc3ccccc32)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IOFJUNNZKGARLU-LQKXBSAESA-N. The full InChI is InChI=1S/C18H19NO3/c20-17(15-12-7-8-13(10-12)16(15)18(21)22)19-9-3-5-11-4-1-2-6-14(11)19/h1-2,4,6-8,12-13,15-16H,3,5,9-10H2,(H,21,22)/t12-,13+,15-,16+/m0/s1.
What are the key properties of (1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100810787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).