3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone

C16H19NO — CID 21310591

IUPAC3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone
SMILESO=C(c1ccccc1)N1CCCC2CC=CCC21
InChIInChI=1S/C16H19NO/c18-16(14-8-2-1-3-9-14)17-12-6-10-13-7-4-5-11-15(13)17/h1-5,8-9,13,15H,6-7,10-12H2
InChIKeyVLXMXCLNOPFHII-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.26
Rot. Bonds1

About 3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone

3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone (PubChem CID 21310591) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone
PubChem CID21310591
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone
SMILESO=C(c1ccccc1)N1CCCC2CC=CCC21
InChIInChI=1S/C16H19NO/c18-16(14-8-2-1-3-9-14)17-12-6-10-13-7-4-5-11-15(13)17/h1-5,8-9,13,15H,6-7,10-12H2
InChIKeyVLXMXCLNOPFHII-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
phenyl-[(2R)-2-piperidin-4-ylazepan-1-yl]methanone
CID 95241507
1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 29182960
(2S)-1-benzoylpyrrolidine-2-carboxylate
CID 6988238
(2-hydroxypiperidin-1-yl)-phenylmethanone
CID 14920288
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-sulfanylphenyl)methanone
CID 107031199
[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
CID 5338329
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone?
The IUPAC name of 3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone (CID 21310591) is 3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone.
What is the SMILES notation for 3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone?
The canonical SMILES for 3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone is O=C(c1ccccc1)N1CCCC2CC=CCC21.
What is the InChIKey of 3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone?
The InChIKey is VLXMXCLNOPFHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c18-16(14-8-2-1-3-9-14)17-12-6-10-13-7-4-5-11-15(13)17/h1-5,8-9,13,15H,6-7,10-12H2.
What are the key properties of 3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone?
3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone has a molecular weight of 241.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone is sourced from PubChem (CID 21310591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).