(4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile

C13H20N2O — CID 146248491

IUPAC(4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(O)C(C#N)=C[C@@]2(C)CNCC[C@H]12
InChIInChI=1S/C13H20N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h6,10-11,15-16H,4-5,8H2,1-3H3/t10-,11?,13+/m1/s1
InChIKeyXFLHJZPJBVZIGV-XEEJXUNPSA-N
MW220.32 g/mol
LogP1.45
Rot. Bonds

About (4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile

(4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile (PubChem CID 146248491) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile
PubChem CID146248491
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(O)C(C#N)=C[C@@]2(C)CNCC[C@H]12
InChIInChI=1S/C13H20N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h6,10-11,15-16H,4-5,8H2,1-3H3/t10-,11?,13+/m1/s1
InChIKeyXFLHJZPJBVZIGV-XEEJXUNPSA-N
XLogP1.45
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile (CID 146248491) is (4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile is CC1(C)C(O)C(C#N)=C[C@@]2(C)CNCC[C@H]12.
What is the InChIKey of (4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile?
The InChIKey is XFLHJZPJBVZIGV-XEEJXUNPSA-N. The full InChI is InChI=1S/C13H20N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h6,10-11,15-16H,4-5,8H2,1-3H3/t10-,11?,13+/m1/s1.
What are the key properties of (4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile?
(4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile has a molecular weight of 220.32 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6-hexahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 146248491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).