[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone

C19H28N4O3 — CID 162633173

IUPAC[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
SMILESCC[C@]1(O)CCC[C@H]2CN(C(=O)c3cnc(N4CCOCC4)nc3)C[C@H]21
InChIInChI=1S/C19H28N4O3/c1-2-19(25)5-3-4-14-12-23(13-16(14)19)17(24)15-10-20-18(21-11-15)22-6-8-26-9-7-22/h10-11,14,16,25H,2-9,12-13H2,1H3/t14-,16+,19-/m0/s1
InChIKeyAXWNXOWGTIBZAH-GMBSWORKSA-N
MW360.46 g/mol
LogP1.33
Rot. Bonds3

About [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone

[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone (PubChem CID 162633173) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
PubChem CID162633173
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
SMILESCC[C@]1(O)CCC[C@H]2CN(C(=O)c3cnc(N4CCOCC4)nc3)C[C@H]21
InChIInChI=1S/C19H28N4O3/c1-2-19(25)5-3-4-14-12-23(13-16(14)19)17(24)15-10-20-18(21-11-15)22-6-8-26-9-7-22/h10-11,14,16,25H,2-9,12-13H2,1H3/t14-,16+,19-/m0/s1
InChIKeyAXWNXOWGTIBZAH-GMBSWORKSA-N
XLogP1.33
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone with MolForge

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Related Compounds

[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 70750730
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 135088598
[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 56875888
[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 133110620
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 162627762
(1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118264
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 162635920
morpholin-4-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20863908
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone
CID 135111944
N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide
CID 135097797
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
CID 135091856
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 162632603

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone (CID 162633173) is [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone is CC[C@]1(O)CCC[C@H]2CN(C(=O)c3cnc(N4CCOCC4)nc3)C[C@H]21.
What is the InChIKey of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone?
The InChIKey is AXWNXOWGTIBZAH-GMBSWORKSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-2-19(25)5-3-4-14-12-23(13-16(14)19)17(24)15-10-20-18(21-11-15)22-6-8-26-9-7-22/h10-11,14,16,25H,2-9,12-13H2,1H3/t14-,16+,19-/m0/s1.
What are the key properties of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone?
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone has a molecular weight of 360.46 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 162633173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).