(3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C16H24N2O — CID 135115273

IUPAC(3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccc(C)cn3)C[C@@H]21
InChIInChI=1S/C16H24N2O/c1-3-16(19)8-4-5-13-10-18(11-14(13)16)15-7-6-12(2)9-17-15/h6-7,9,13-14,19H,3-5,8,10-11H2,1-2H3/t13-,14+,16-/m1/s1
InChIKeyPHLSKVOILLGSAJ-IJEWVQPXSA-N
MW260.38 g/mol
LogP2.77
Rot. Bonds2

About (3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 135115273) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID135115273
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccc(C)cn3)C[C@@H]21
InChIInChI=1S/C16H24N2O/c1-3-16(19)8-4-5-13-10-18(11-14(13)16)15-7-6-12(2)9-17-15/h6-7,9,13-14,19H,3-5,8,10-11H2,1-2H3/t13-,14+,16-/m1/s1
InChIKeyPHLSKVOILLGSAJ-IJEWVQPXSA-N
XLogP2.77
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 135115273) is (3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@@]1(O)CCC[C@@H]2CN(c3ccc(C)cn3)C[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is PHLSKVOILLGSAJ-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-16(19)8-4-5-13-10-18(11-14(13)16)15-7-6-12(2)9-17-15/h6-7,9,13-14,19H,3-5,8,10-11H2,1-2H3/t13-,14+,16-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 260.38 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 135115273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).