(4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C14H19ClN2 — CID 102727780

IUPAC(4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1ccc(N2CCC[C@H]3CCCC[C@H]32)nc1
InChIInChI=1S/C14H19ClN2/c15-12-7-8-14(16-10-12)17-9-3-5-11-4-1-2-6-13(11)17/h7-8,10-11,13H,1-6,9H2/t11-,13-/m1/s1
InChIKeyXIVXQRMIMSSYRV-DGCLKSJQSA-N
MW250.77 g/mol
LogP3.89
Rot. Bonds1

About (4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102727780) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is (4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102727780
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name(4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1ccc(N2CCC[C@H]3CCCC[C@H]32)nc1
InChIInChI=1S/C14H19ClN2/c15-12-7-8-14(16-10-12)17-9-3-5-11-4-1-2-6-13(11)17/h7-8,10-11,13H,1-6,9H2/t11-,13-/m1/s1
InChIKeyXIVXQRMIMSSYRV-DGCLKSJQSA-N
XLogP3.89
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

(3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 169123246
1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine
CID 102726770
(3S,4R)-3-[(2R)-1-(5-chloro-2-pyridinyl)pyrrolidin-2-yl]oxan-4-ol
CID 129352735
(3R,4R)-3-[(2S)-1-(5-chloro-2-pyridinyl)pyrrolidin-2-yl]oxan-4-ol
CID 129352736
1-(5-chloro-2-pyridinyl)piperidine-2-carbaldehyde
CID 62662720
(4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 129367185
[5-chloro-2-(2-cyclopentylpyrrolidin-1-yl)-4-pyridinyl]methanol
CID 114920343
methyl 1-(5-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62005497
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N'-hydroxypyridine-3-carboximidamide
CID 77065218
1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 133354493
1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102824033
(4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 129413710

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102727780) is (4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Clc1ccc(N2CCC[C@H]3CCCC[C@H]32)nc1.
What is the InChIKey of (4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is XIVXQRMIMSSYRV-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H19ClN2/c15-12-7-8-14(16-10-12)17-9-3-5-11-4-1-2-6-13(11)17/h7-8,10-11,13H,1-6,9H2/t11-,13-/m1/s1.
What are the key properties of (4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 250.77 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102727780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).