(4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline

C16H18N2 — CID 87915186

IUPAC(4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline
SMILESC#Cc1cncc(C2=CC[C@H]3CCCN[C@H]3C2)c1
InChIInChI=1S/C16H18N2/c1-2-12-8-15(11-17-10-12)14-6-5-13-4-3-7-18-16(13)9-14/h1,6,8,10-11,13,16,18H,3-5,7,9H2/t13-,16+/m1/s1
InChIKeyWIDXQJSFRJSGTF-CJNGLKHVSA-N
MW238.33 g/mol
LogP2.61
Rot. Bonds1

About (4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline

(4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline (PubChem CID 87915186) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline.

Molecular Properties

Compound Name(4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline
PubChem CID87915186
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name(4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline
SMILESC#Cc1cncc(C2=CC[C@H]3CCCN[C@H]3C2)c1
InChIInChI=1S/C16H18N2/c1-2-12-8-15(11-17-10-12)14-6-5-13-4-3-7-18-16(13)9-14/h1,6,8,10-11,13,16,18H,3-5,7,9H2/t13-,16+/m1/s1
InChIKeyWIDXQJSFRJSGTF-CJNGLKHVSA-N
XLogP2.61
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline with MolForge

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Related Compounds

(1S,5S)-3-(5-ethynyl-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene
CID 87915498
(4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline
CID 87915016
(1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene
CID 87915213
3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine
CID 161474635
(4aS,8aS)-4,4a,5,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinoline
CID 67915844
5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile
CID 10242255
3-ethynyl-5-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 10559473
(4aS,10aS)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-7-ol
CID 54031293
3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine
CID 143762177
(4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine
CID 87915567
6-[(5-fluoro-3-pyridinyl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680929
(4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine
CID 87915322

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
The IUPAC name of (4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline (CID 87915186) is (4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline.
What is the SMILES notation for (4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
The canonical SMILES for (4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline is C#Cc1cncc(C2=CC[C@H]3CCCN[C@H]3C2)c1.
What is the InChIKey of (4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
The InChIKey is WIDXQJSFRJSGTF-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H18N2/c1-2-12-8-15(11-17-10-12)14-6-5-13-4-3-7-18-16(13)9-14/h1,6,8,10-11,13,16,18H,3-5,7,9H2/t13-,16+/m1/s1.
What are the key properties of (4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
(4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline has a molecular weight of 238.33 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-7-(5-ethynyl-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline is sourced from PubChem (CID 87915186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).