(1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H16N2O3 — CID 124766624

IUPAC(1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2cccc3cccnc23)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H16N2O3/c21-17(14-11-6-7-12(9-11)15(14)18(22)23)20-13-5-1-3-10-4-2-8-19-16(10)13/h1-8,11-12,14-15H,9H2,(H,20,21)(H,22,23)/t11-,12-,14+,15+/m0/s1
InChIKeyKDDJXDDCBGIAAL-DDHJSBNISA-N
MW308.34 g/mol
LogP2.70
Rot. Bonds3

About (1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124766624) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124766624
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2cccc3cccnc23)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H16N2O3/c21-17(14-11-6-7-12(9-11)15(14)18(22)23)20-13-5-1-3-10-4-2-8-19-16(10)13/h1-8,11-12,14-15H,9H2,(H,20,21)(H,22,23)/t11-,12-,14+,15+/m0/s1
InChIKeyKDDJXDDCBGIAAL-DDHJSBNISA-N
XLogP2.70
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 861762
(1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99773602
2-N,3-N-di(quinolin-8-yl)bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 135023876
(1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 21014127
4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide
CID 45267204
3-(quinolin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3173103
(1R,2S,3R,4S)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863612
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
2-N-phenyl-1-N-quinolin-8-ylcyclopropane-1,2-dicarboxamide
CID 109140873
cis-(2S,6R)-2,6-diphenyl-N-quinolin-8-ylcyclohexane-1-carboxamide
CID 177490344
(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99782799
2,4-dinaphthalen-1-yl-N-quinolin-8-ylcyclobutane-1-carboxamide
CID 102230878

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124766624) is (1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)Nc2cccc3cccnc23)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KDDJXDDCBGIAAL-DDHJSBNISA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17(14-11-6-7-12(9-11)15(14)18(22)23)20-13-5-1-3-10-4-2-8-19-16(10)13/h1-8,11-12,14-15H,9H2,(H,20,21)(H,22,23)/t11-,12-,14+,15+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124766624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).