[(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

C17H24N4O2 — CID 162628511

IUPAC[(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
SMILESCC[C@]1(O)CCC[C@H]2CN(C(=O)c3cnn4ccn(C)c34)C[C@H]21
InChIInChI=1S/C17H24N4O2/c1-3-17(23)6-4-5-12-10-20(11-14(12)17)16(22)13-9-18-21-8-7-19(2)15(13)21/h7-9,12,14,23H,3-6,10-11H2,1-2H3/t12-,14+,17-/m0/s1
InChIKeyMFWYCKIXZSTPAO-QEORTHHSSA-N
MW316.40 g/mol
LogP1.69
Rot. Bonds2

About [(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

[(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 (PubChem CID 162628511) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162628511
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name[(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
SMILESCC[C@]1(O)CCC[C@H]2CN(C(=O)c3cnn4ccn(C)c34)C[C@H]21
InChIInChI=1S/C17H24N4O2/c1-3-17(23)6-4-5-12-10-20(11-14(12)17)16(22)13-9-18-21-8-7-19(2)15(13)21/h7-9,12,14,23H,3-6,10-11H2,1-2H3/t12-,14+,17-/m0/s1
InChIKeyMFWYCKIXZSTPAO-QEORTHHSSA-N
XLogP1.69
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@]1(O)CCC[C@H]2CN(C(=O)c3cnn4ccn(C)c34)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]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The InChIKey is MFWYCKIXZSTPAO-QEORTHHSSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-3-17(23)6-4-5-12-10-20(11-14(12)17)16(22)13-9-18-21-8-7-19(2)15(13)21/h7-9,12,14,23H,3-6,10-11H2,1-2H3/t12-,14+,17-/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]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
[(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 has a molecular weight of 316.40 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone is sourced from PubChem (CID 162628511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).