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

C18H16N2O3 — CID 861762

IUPAC(1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1cccc2ncccc12)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H16N2O3/c21-17(15-10-6-7-11(9-10)16(15)18(22)23)20-14-5-1-4-13-12(14)3-2-8-19-13/h1-8,10-11,15-16H,9H2,(H,20,21)(H,22,23)/t10-,11+,15+,16+/m1/s1
InChIKeyUIFCFMBQXBIEAS-OVTCNUJSSA-N
MW308.34 g/mol
LogP2.70
Rot. Bonds3

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

(1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 861762) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID861762
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1cccc2ncccc12)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H16N2O3/c21-17(15-10-6-7-11(9-10)16(15)18(22)23)20-14-5-1-4-13-12(14)3-2-8-19-13/h1-8,10-11,15-16H,9H2,(H,20,21)(H,22,23)/t10-,11+,15+,16+/m1/s1
InChIKeyUIFCFMBQXBIEAS-OVTCNUJSSA-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'}

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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
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
3-(quinolin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3173103
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
(1R,2S,3R,4S)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863612
N-quinolin-5-ylcyclohexanecarboxamide
CID 8873343
(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99782799
(1R,2S,3R,4R)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98463451
(1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124805809
(1R,2S,3S,4R)-3-[(2-benzoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98276172
(1R,2R,3S,4R)-3-[(2-cyanophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681397
2-amino-N-quinolin-5-ylcyclohexane-1-carboxamide
CID 64817918

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 861762) is (1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(Nc1cccc2ncccc12)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UIFCFMBQXBIEAS-OVTCNUJSSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17(15-10-6-7-11(9-10)16(15)18(22)23)20-14-5-1-4-13-12(14)3-2-8-19-13/h1-8,10-11,15-16H,9H2,(H,20,21)(H,22,23)/t10-,11+,15+,16+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-(quinolin-5-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,2S,3S,4S)-3-(quinolin-5-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 861762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).