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

C18H19NO3 — CID 3625691

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H19NO3/c20-17(15-12-5-6-13(9-12)16(15)18(21)22)19-8-7-11-3-1-2-4-14(11)10-19/h1-6,12-13,15-16H,7-10H2,(H,21,22)
InChIKeyTYAYPIWADLHQNF-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.09
Rot. Bonds2

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

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3625691) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3625691
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H19NO3/c20-17(15-12-5-6-13(9-12)16(15)18(21)22)19-8-7-11-3-1-2-4-14(11)10-19/h1-6,12-13,15-16H,7-10H2,(H,21,22)
InChIKeyTYAYPIWADLHQNF-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11865345
(1R,2S,3S,4S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40555350
(1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100810787
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
(2S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712535
3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3544354
cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid
CID 114092405
3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4610092
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
(1R,2S,3R,4R)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140474
(1S,2R,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720180
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3625691) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is TYAYPIWADLHQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c20-17(15-12-5-6-13(9-12)16(15)18(21)22)19-8-7-11-3-1-2-4-14(11)10-19/h1-6,12-13,15-16H,7-10H2,(H,21,22).
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3625691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).