(4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C15H22ClN3O — CID 102727533

IUPAC(4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCOCc1nc(Cl)cc(N2CCC[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C15H22ClN3O/c1-20-10-14-17-13(16)9-15(18-14)19-8-4-6-11-5-2-3-7-12(11)19/h9,11-12H,2-8,10H2,1H3/t11-,12-/m1/s1
InChIKeyRPPWFIZNCUASTR-VXGBXAGGSA-N
MW295.81 g/mol
LogP3.44
Rot. Bonds3

About (4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102727533) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is (4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102727533
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name(4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCOCc1nc(Cl)cc(N2CCC[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C15H22ClN3O/c1-20-10-14-17-13(16)9-15(18-14)19-8-4-6-11-5-2-3-7-12(11)19/h9,11-12H,2-8,10H2,1H3/t11-,12-/m1/s1
InChIKeyRPPWFIZNCUASTR-VXGBXAGGSA-N
XLogP3.44
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Launch Full Analysis

Related Compounds

3-[1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]propan-1-ol
CID 113400951
(4aR,8aR)-1-(2-tert-butyl-6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727530
2-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyridin-4-amine
CID 104918926
1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperidin-3-amine
CID 113401025
1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 113378837
(4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 129367185
1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide
CID 103197437
1-(2-chloro-6-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65324380
4-chloro-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 129320611
6-chloro-N-cyclopentyl-2-(methoxymethyl)pyrimidin-4-amine
CID 82463145
[1-(6-chloro-2-ethylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 80936341
1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 133421150

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102727533) is (4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is COCc1nc(Cl)cc(N2CCC[C@H]3CCCC[C@H]32)n1.
What is the InChIKey of (4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is RPPWFIZNCUASTR-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-20-10-14-17-13(16)9-15(18-14)19-8-4-6-11-5-2-3-7-12(11)19/h9,11-12H,2-8,10H2,1H3/t11-,12-/m1/s1.
What are the key properties of (4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 295.81 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102727533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).