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

C19H18N2O3 — CID 99773602

IUPAC(1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCc2cccc3cccnc23)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H18N2O3/c22-18(15-12-6-7-13(9-12)16(15)19(23)24)21-10-14-4-1-3-11-5-2-8-20-17(11)14/h1-8,12-13,15-16H,9-10H2,(H,21,22)(H,23,24)/t12-,13-,15-,16-/m0/s1
InChIKeyFYBBFHICWFVHFV-SDADXPQNSA-N
MW322.36 g/mol
LogP2.37
Rot. Bonds4

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

(1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 99773602) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID99773602
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCc2cccc3cccnc23)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H18N2O3/c22-18(15-12-6-7-13(9-12)16(15)19(23)24)21-10-14-4-1-3-11-5-2-8-20-17(11)14/h1-8,12-13,15-16H,9-10H2,(H,21,22)(H,23,24)/t12-,13-,15-,16-/m0/s1
InChIKeyFYBBFHICWFVHFV-SDADXPQNSA-N
XLogP2.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124766624
(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51017090
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1235930
3-amino-N-(quinolin-8-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119868757
4-amino-N-(quinolin-8-ylmethyl)cyclopent-2-ene-1-carboxamide
CID 81427878
3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114954619
2-hydrazinyl-2-oxo-N-(quinolin-8-ylmethyl)acetamide
CID 69377520
3-amino-N-(quinolin-8-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119868760
N-(quinolin-8-ylmethyl)azepane-2-carboxamide
CID 81427479
N-(quinolin-8-ylmethyl)-2-sulfanylacetamide
CID 81423056
3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119121716
3-(quinolin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3173103

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 99773602) is (1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)NCc2cccc3cccnc23)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FYBBFHICWFVHFV-SDADXPQNSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-18(15-12-6-7-13(9-12)16(15)19(23)24)21-10-14-4-1-3-11-5-2-8-20-17(11)14/h1-8,12-13,15-16H,9-10H2,(H,21,22)(H,23,24)/t12-,13-,15-,16-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 99773602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).