(4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile

C41H58N6O3 — CID 163801531

About (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile

(4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile (PubChem CID 163801531) has the molecular formula C41H58N6O3 and a molecular weight of 682.95 g/mol. Its IUPAC name is (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

• Compound Name: (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
• PubChem CID: 163801531
• Molecular Formula: C41H58N6O3
• Molecular Weight: 682.95 g/mol
• Exact Mass: 682.46
• IUPAC Name: (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
• SMILES: CC1(C)C(=O)C(C#N)=C[C@]2(C)CNCC[C@@H]12.CN1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1.CN1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)C1
• InChI: InChI=1S/2C14H20N2O.C13H18N2O/c2*1-13(2)11-5-6-16(4)9-14(11,3)7-10(8-15)12(13)17;1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h2*7,11H,5-6,9H2,1-4H3;6,10,15H,4-5,8H2,1-3H3/t2*11-,14+;10-,13+/m100/s1
• InChIKey: NFJXIKSDJOMNQZ-MLHZCTLFSA-N
• XLogP: 5.67
• TPSA: 141.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.95
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?

The IUPAC name of (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile (CID 163801531) is (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile.

What is the SMILES notation for (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?

The canonical SMILES for (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)CNCC[C@@H]12.CN1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1.CN1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)C1.

What is the InChIKey of (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?

The InChIKey is NFJXIKSDJOMNQZ-MLHZCTLFSA-N. The full InChI is InChI=1S/2C14H20N2O.C13H18N2O/c2*1-13(2)11-5-6-16(4)9-14(11,3)7-10(8-15)12(13)17;1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h2*7,11H,5-6,9H2,1-4H3;6,10,15H,4-5,8H2,1-3H3/t2*11-,14+;10-,13+/m100/s1.

What are the key properties of (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?

(4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 682.95 g/mol, XLogP of 5.67, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 163801531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).