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

C16H21N3O — CID 135118040

IUPAC6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]21
InChIInChI=1S/C16H21N3O/c1-2-16(20)7-3-4-13-10-19(11-14(13)16)15-6-5-12(8-17)9-18-15/h5-6,9,13-14,20H,2-4,7,10-11H2,1H3/t13-,14+,16-/m1/s1
InChIKeySTFPXNMSJWJZMR-IJEWVQPXSA-N
MW271.36 g/mol
LogP2.33
Rot. Bonds2

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

6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile (PubChem CID 135118040) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile
PubChem CID135118040
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]21
InChIInChI=1S/C16H21N3O/c1-2-16(20)7-3-4-13-10-19(11-14(13)16)15-6-5-12(8-17)9-18-15/h5-6,9,13-14,20H,2-4,7,10-11H2,1H3/t13-,14+,16-/m1/s1
InChIKeySTFPXNMSJWJZMR-IJEWVQPXSA-N
XLogP2.33
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile (CID 135118040) is 6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile is CC[C@@]1(O)CCC[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]21.
What is the InChIKey of 6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile?
The InChIKey is STFPXNMSJWJZMR-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-16(20)7-3-4-13-10-19(11-14(13)16)15-6-5-12(8-17)9-18-15/h5-6,9,13-14,20H,2-4,7,10-11H2,1H3/t13-,14+,16-/m1/s1.
What are the key properties of 6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile?
6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 135118040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).