(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile

C16H22N2O2 — CID 135187804

IUPAC(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
SMILESCC(C)N1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1=O
InChIInChI=1S/C16H22N2O2/c1-10(2)18-7-6-12-15(3,4)13(19)11(9-17)8-16(12,5)14(18)20/h8,10,12H,6-7H2,1-5H3/t12-,16-/m1/s1
InChIKeyJIAGWHZLYMQZNS-MLGOLLRUSA-N
MW274.36 g/mol
LogP2.31
Rot. Bonds1

About (4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile

(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile (PubChem CID 135187804) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
PubChem CID135187804
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
SMILESCC(C)N1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1=O
InChIInChI=1S/C16H22N2O2/c1-10(2)18-7-6-12-15(3,4)13(19)11(9-17)8-16(12,5)14(18)20/h8,10,12H,6-7H2,1-5H3/t12-,16-/m1/s1
InChIKeyJIAGWHZLYMQZNS-MLGOLLRUSA-N
XLogP2.31
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile
CID 142398056
(4aS,8aR)-2-[(2S)-2-fluoropropanoyl]-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187387
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982
(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248434
(4aR,8aR)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248433
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660907
(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 70672785
(4aR,8aS)-2-(cyclopropanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187198
(4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187424
(6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 67990382
(8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 135187767

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
The IUPAC name of (4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile (CID 135187804) is (4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
The canonical SMILES for (4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile is CC(C)N1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1=O.
What is the InChIKey of (4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
The InChIKey is JIAGWHZLYMQZNS-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10(2)18-7-6-12-15(3,4)13(19)11(9-17)8-16(12,5)14(18)20/h8,10,12H,6-7H2,1-5H3/t12-,16-/m1/s1.
What are the key properties of (4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile?
(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135187804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).