(4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C13H18ClN3 — CID 129413710

IUPAC(4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1nccnc1N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C13H18ClN3/c14-12-13(16-8-7-15-12)17-9-3-5-10-4-1-2-6-11(10)17/h7-8,10-11H,1-6,9H2/t10-,11+/m0/s1
InChIKeyBYFVUHPYTOGTDJ-WDEREUQCSA-N
MW251.76 g/mol
LogP3.29
Rot. Bonds1

About (4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 129413710) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID129413710
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name(4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1nccnc1N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C13H18ClN3/c14-12-13(16-8-7-15-12)17-9-3-5-10-4-1-2-6-11(10)17/h7-8,10-11H,1-6,9H2/t10-,11+/m0/s1
InChIKeyBYFVUHPYTOGTDJ-WDEREUQCSA-N
XLogP3.29
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyrimidin-5-amine
CID 63021701
4-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyrimidine-5-carbaldehyde
CID 66366920
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-chloro-4-pyridinyl]methanamine
CID 107055207
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazin-2-amine
CID 103739512
1-(6-chloro-5-propylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 63729949
1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65319793
3-chloro-6-(2-cyclopentylpyrrolidin-1-yl)-4,5-dimethylpyridazine
CID 63271560
1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102824033
2-chloro-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrazine
CID 129499527
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloropyrimidin-5-amine
CID 114043625
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloropyrimidin-5-amine
CID 114043867
1-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 79072823

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 129413710) is (4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Clc1nccnc1N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is BYFVUHPYTOGTDJ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H18ClN3/c14-12-13(16-8-7-15-12)17-9-3-5-10-4-1-2-6-11(10)17/h7-8,10-11H,1-6,9H2/t10-,11+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 251.76 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 129413710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).