2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone

C17H25NO — CID 174355349

IUPAC2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone
SMILESC/C=C1\C=C(CC(=O)C2CCC[C@@H](C)CC2)C=NC1
InChIInChI=1S/C17H25NO/c1-3-14-9-15(12-18-11-14)10-17(19)16-6-4-5-13(2)7-8-16/h3,9,12-13,16H,4-8,10-11H2,1-2H3/b14-3+/t13-,16?/m1/s1
InChIKeyCTSJUEWKEGJELR-ZKNYPQLJSA-N
MW259.39 g/mol
LogP4.12
Rot. Bonds3

About 2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone

2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone (PubChem CID 174355349) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone.

Molecular Properties

Compound Name2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone
PubChem CID174355349
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone
SMILESC/C=C1\C=C(CC(=O)C2CCC[C@@H](C)CC2)C=NC1
InChIInChI=1S/C17H25NO/c1-3-14-9-15(12-18-11-14)10-17(19)16-6-4-5-13(2)7-8-16/h3,9,12-13,16H,4-8,10-11H2,1-2H3/b14-3+/t13-,16?/m1/s1
InChIKeyCTSJUEWKEGJELR-ZKNYPQLJSA-N
XLogP4.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone?
The IUPAC name of 2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone (CID 174355349) is 2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone.
What is the SMILES notation for 2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone?
The canonical SMILES for 2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone is C/C=C1\C=C(CC(=O)C2CCC[C@@H](C)CC2)C=NC1.
What is the InChIKey of 2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone?
The InChIKey is CTSJUEWKEGJELR-ZKNYPQLJSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-14-9-15(12-18-11-14)10-17(19)16-6-4-5-13(2)7-8-16/h3,9,12-13,16H,4-8,10-11H2,1-2H3/b14-3+/t13-,16?/m1/s1.
What are the key properties of 2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone?
2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone has a molecular weight of 259.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone is sourced from PubChem (CID 174355349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).