1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone

C21H27NO — CID 6444095

IUPAC1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2CCC[C@H]2C=C[C@H]1CC/C=C/Cc1ccccn1
InChIInChI=1S/C21H27NO/c1-16(23)21-18(14-13-17-9-7-12-20(17)21)8-3-2-4-10-19-11-5-6-15-22-19/h2,4-6,11,13-15,17-18,20-21H,3,7-10,12H2,1H3/b4-2+/t17-,18+,20+,21+/m0/s1
InChIKeyUSGQADYZRWUBHS-PJICQXFSSA-N
MW309.45 g/mol
LogP4.77
Rot. Bonds6

About 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone

1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone (PubChem CID 6444095) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone
PubChem CID6444095
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2CCC[C@H]2C=C[C@H]1CC/C=C/Cc1ccccn1
InChIInChI=1S/C21H27NO/c1-16(23)21-18(14-13-17-9-7-12-20(17)21)8-3-2-4-10-19-11-5-6-15-22-19/h2,4-6,11,13-15,17-18,20-21H,3,7-10,12H2,1H3/b4-2+/t17-,18+,20+,21+/m0/s1
InChIKeyUSGQADYZRWUBHS-PJICQXFSSA-N
XLogP4.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone?
The IUPAC name of 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone (CID 6444095) is 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone is CC(=O)[C@H]1[C@@H]2CCC[C@H]2C=C[C@H]1CC/C=C/Cc1ccccn1.
What is the InChIKey of 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone?
The InChIKey is USGQADYZRWUBHS-PJICQXFSSA-N. The full InChI is InChI=1S/C21H27NO/c1-16(23)21-18(14-13-17-9-7-12-20(17)21)8-3-2-4-10-19-11-5-6-15-22-19/h2,4-6,11,13-15,17-18,20-21H,3,7-10,12H2,1H3/b4-2+/t17-,18+,20+,21+/m0/s1.
What are the key properties of 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone?
1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone has a molecular weight of 309.45 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone is sourced from PubChem (CID 6444095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).