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

C13H18ClN3 — CID 129367185

IUPAC(4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1cc(N2CCC[C@H]3CCCC[C@@H]32)ncn1
InChIInChI=1S/C13H18ClN3/c14-12-8-13(16-9-15-12)17-7-3-5-10-4-1-2-6-11(10)17/h8-11H,1-7H2/t10-,11+/m1/s1
InChIKeySGKZCCQACVRUOV-MNOVXSKESA-N
MW251.76 g/mol
LogP3.29
Rot. Bonds1

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

(4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 129367185) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is (4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID129367185
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name(4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1cc(N2CCC[C@H]3CCCC[C@@H]32)ncn1
InChIInChI=1S/C13H18ClN3/c14-12-8-13(16-9-15-12)17-7-3-5-10-4-1-2-6-11(10)17/h8-11H,1-7H2/t10-,11+/m1/s1
InChIKeySGKZCCQACVRUOV-MNOVXSKESA-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 (4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

4-chloro-6-(2-methylpiperidin-1-yl)pyrimidine
CID 53410093
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpyrimidin-4-amine
CID 102729101
(3aR,6aR)-2-(6-chloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129380883
1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102824033
1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 54592642
2-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyridin-4-amine
CID 104918926
(4aR,8aR)-1-(2-tert-butyl-6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727530
(4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727780
[5-chloro-2-(2-cyclopentylpyrrolidin-1-yl)-4-pyridinyl]methanol
CID 114920343
(4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727533
4-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyrimidin-5-amine
CID 63021701
(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,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 129367185) is (4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Clc1cc(N2CCC[C@H]3CCCC[C@@H]32)ncn1.
What is the InChIKey of (4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is SGKZCCQACVRUOV-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18ClN3/c14-12-8-13(16-9-15-12)17-7-3-5-10-4-1-2-6-11(10)17/h8-11H,1-7H2/t10-,11+/m1/s1.
What are the key properties of (4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aS)-1-(6-chloropyrimidin-4-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 (4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 129367185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).