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

C16H23N3O2 — CID 135088598

IUPAC[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cnc(C)cn3)C[C@@H]21
InChIInChI=1S/C16H23N3O2/c1-3-16(21)6-4-5-12-9-19(10-13(12)16)15(20)14-8-17-11(2)7-18-14/h7-8,12-13,21H,3-6,9-10H2,1-2H3/t12-,13+,16-/m1/s1
InChIKeyBMKQUDIKWVJIAY-DVOMOZLQSA-N
MW289.38 g/mol
LogP1.80
Rot. Bonds2

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

[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 135088598) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID135088598
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cnc(C)cn3)C[C@@H]21
InChIInChI=1S/C16H23N3O2/c1-3-16(21)6-4-5-12-9-19(10-13(12)16)15(20)14-8-17-11(2)7-18-14/h7-8,12-13,21H,3-6,9-10H2,1-2H3/t12-,13+,16-/m1/s1
InChIKeyBMKQUDIKWVJIAY-DVOMOZLQSA-N
XLogP1.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 162628511
[(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
1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 162628328
[(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
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 97377160
[(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
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
CID 135090763
[(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
(3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135115273
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one
CID 171145733
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(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) is [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone is CC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cnc(C)cn3)C[C@@H]21.
What is the InChIKey of [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is BMKQUDIKWVJIAY-DVOMOZLQSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-16(21)6-4-5-12-9-19(10-13(12)16)15(20)14-8-17-11(2)7-18-14/h7-8,12-13,21H,3-6,9-10H2,1-2H3/t12-,13+,16-/m1/s1.
What are the key properties of [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone?
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 289.38 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 135088598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).