(4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile

C12H18N2O — CID 166820644

IUPAC(4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile
SMILESC[C@@H]1C(O)C(C#N)=C[C@]2(C)CNCC[C@@H]12
InChIInChI=1S/C12H18N2O/c1-8-10-3-4-14-7-12(10,2)5-9(6-13)11(8)15/h5,8,10-11,14-15H,3-4,7H2,1-2H3/t8-,10-,11?,12+/m0/s1
InChIKeyPAUXTEWNURGWHE-ZSFDITPASA-N
MW206.29 g/mol
LogP1.06
Rot. Bonds

About (4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile

(4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile (PubChem CID 166820644) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile
PubChem CID166820644
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile
SMILESC[C@@H]1C(O)C(C#N)=C[C@]2(C)CNCC[C@@H]12
InChIInChI=1S/C12H18N2O/c1-8-10-3-4-14-7-12(10,2)5-9(6-13)11(8)15/h5,8,10-11,14-15H,3-4,7H2,1-2H3/t8-,10-,11?,12+/m0/s1
InChIKeyPAUXTEWNURGWHE-ZSFDITPASA-N
XLogP1.06
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of (4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile (CID 166820644) is (4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile is C[C@@H]1C(O)C(C#N)=C[C@]2(C)CNCC[C@@H]12.
What is the InChIKey of (4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is PAUXTEWNURGWHE-ZSFDITPASA-N. The full InChI is InChI=1S/C12H18N2O/c1-8-10-3-4-14-7-12(10,2)5-9(6-13)11(8)15/h5,8,10-11,14-15H,3-4,7H2,1-2H3/t8-,10-,11?,12+/m0/s1.
What are the key properties of (4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile?
(4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 206.29 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aR)-6-hydroxy-5,8a-dimethyl-2,3,4,4a,5,6-hexahydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 166820644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).