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

C18H16N2O3 — CID 18555567

IUPAC(1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2cnc3ccccc3c2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H16N2O3/c21-17(15-11-5-6-12(7-11)16(15)18(22)23)20-13-8-10-3-1-2-4-14(10)19-9-13/h1-6,8-9,11-12,15-16H,7H2,(H,20,21)(H,22,23)/t11-,12-,15-,16-/m0/s1
InChIKeyHMUPTDWCHFCLRC-APYUEPQZSA-N
MW308.34 g/mol
LogP2.70
Rot. Bonds3

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

(1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 18555567) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID18555567
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2cnc3ccccc3c2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H16N2O3/c21-17(15-11-5-6-12(7-11)16(15)18(22)23)20-13-8-10-3-1-2-4-14(10)19-9-13/h1-6,8-9,11-12,15-16H,7H2,(H,20,21)(H,22,23)/t11-,12-,15-,16-/m0/s1
InChIKeyHMUPTDWCHFCLRC-APYUEPQZSA-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,3S,4S)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7470349
3-(quinolin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3173103
(1R,2S,3S,4R)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18555464
3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3097308
(1R,2S,3R,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905228
2-amino-N-quinolin-3-ylcyclopropane-1-carboxamide
CID 114995607
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
2,2-dimethyl-3-(quinolin-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 53368137
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091831
(1S,2R,3R,4R)-3-[(3-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6553098
(1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6589429
(1R,2S,3S,4S)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11881903

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 18555567) is (1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2cnc3ccccc3c2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HMUPTDWCHFCLRC-APYUEPQZSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17(15-11-5-6-12(7-11)16(15)18(22)23)20-13-8-10-3-1-2-4-14(10)19-9-13/h1-6,8-9,11-12,15-16H,7H2,(H,20,21)(H,22,23)/t11-,12-,15-,16-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-(quinolin-3-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,4R)-3-(quinolin-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 18555567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).