[(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone

C19H16N2O2 — CID 129385522

IUPAC[(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)[C@@H]1[C@@H](C(=O)c2ccncc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H16N2O2/c22-18(12-3-7-20-8-4-12)16-14-1-2-15(11-14)17(16)19(23)13-5-9-21-10-6-13/h1-10,14-17H,11H2/t14-,15-,16-,17-/m0/s1
InChIKeyAURMAVDSUIPKQR-QAETUUGQSA-N
MW304.35 g/mol
LogP2.98
Rot. Bonds4

About [(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone

[(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone (PubChem CID 129385522) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone
PubChem CID129385522
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name[(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)[C@@H]1[C@@H](C(=O)c2ccncc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H16N2O2/c22-18(12-3-7-20-8-4-12)16-14-1-2-15(11-14)17(16)19(23)13-5-9-21-10-6-13/h1-10,14-17H,11H2/t14-,15-,16-,17-/m0/s1
InChIKeyAURMAVDSUIPKQR-QAETUUGQSA-N
XLogP2.98
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091831
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81395475
(1R,2R,3R,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714301
(1R,2S,3R,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99703975
(1R,2S,3S,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98295870
[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 11602120
3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3564825
(1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50936509
2-(pyridine-4-carbonyl)cyclohexan-1-one
CID 10560075
(2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride
CID 13163688

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone?
The IUPAC name of [(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone (CID 129385522) is [(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone?
The canonical SMILES for [(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone is O=C(c1ccncc1)[C@@H]1[C@@H](C(=O)c2ccncc2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone?
The InChIKey is AURMAVDSUIPKQR-QAETUUGQSA-N. The full InChI is InChI=1S/C19H16N2O2/c22-18(12-3-7-20-8-4-12)16-14-1-2-15(11-14)17(16)19(23)13-5-9-21-10-6-13/h1-10,14-17H,11H2/t14-,15-,16-,17-/m0/s1.
What are the key properties of [(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone?
[(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone has a molecular weight of 304.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone is sourced from PubChem (CID 129385522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).