(4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol

C20H32N4O2 — CID 95808531

IUPAC(4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
SMILESC[C@@H]1CN(c2nccc(CN3CC[C@H](O)[C@H]4CCCC[C@@H]43)n2)C[C@H](C)O1
InChIInChI=1S/C20H32N4O2/c1-14-11-24(12-15(2)26-14)20-21-9-7-16(22-20)13-23-10-8-19(25)17-5-3-4-6-18(17)23/h7,9,14-15,17-19,25H,3-6,8,10-13H2,1-2H3/t14-,15+,17-,18-,19-/m0/s1
InChIKeyKJIXZEHJTYWXJD-PTIUUAQKSA-N
MW360.50 g/mol
LogP2.22
Rot. Bonds3

About (4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol

(4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol (PubChem CID 95808531) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol.

Molecular Properties

Compound Name(4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
PubChem CID95808531
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name(4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
SMILESC[C@@H]1CN(c2nccc(CN3CC[C@H](O)[C@H]4CCCC[C@@H]43)n2)C[C@H](C)O1
InChIInChI=1S/C20H32N4O2/c1-14-11-24(12-15(2)26-14)20-21-9-7-16(22-20)13-23-10-8-19(25)17-5-3-4-6-18(17)23/h7,9,14-15,17-19,25H,3-6,8,10-13H2,1-2H3/t14-,15+,17-,18-,19-/m0/s1
InChIKeyKJIXZEHJTYWXJD-PTIUUAQKSA-N
XLogP2.22
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol with MolForge

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Related Compounds

2,6-dimethyl-4-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]morpholine
CID 110225765
(2S,6S)-4-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-2,6-dimethylmorpholine
CID 95808523
(2R,6R)-4-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-2,6-dimethylmorpholine
CID 95808524
(3R)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95137462
(2S,6R)-2,6-dimethyl-4-[4-[[4-(3-phenylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]morpholine
CID 92584644
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide
CID 107548161
[2-(2-methylmorpholin-4-yl)pyrimidin-4-yl]methanamine
CID 107541477
(3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110148356
2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339030
2-[1-[(3-methyl-2-pyridinyl)methyl]piperidin-2-yl]cyclohexan-1-ol
CID 114339826
4-(6-ethyl-3-pyridinyl)-2,6-dimethylmorpholine
CID 121264933
4-[[1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperidin-2-yl]methyl]morpholine
CID 46967160

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
The IUPAC name of (4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol (CID 95808531) is (4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol.
What is the SMILES notation for (4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
The canonical SMILES for (4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol is C[C@@H]1CN(c2nccc(CN3CC[C@H](O)[C@H]4CCCC[C@@H]43)n2)C[C@H](C)O1.
What is the InChIKey of (4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
The InChIKey is KJIXZEHJTYWXJD-PTIUUAQKSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-14-11-24(12-15(2)26-14)20-21-9-7-16(22-20)13-23-10-8-19(25)17-5-3-4-6-18(17)23/h7,9,14-15,17-19,25H,3-6,8,10-13H2,1-2H3/t14-,15+,17-,18-,19-/m0/s1.
What are the key properties of (4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
(4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol has a molecular weight of 360.50 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-1-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol is sourced from PubChem (CID 95808531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).