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

C13H18N2O — CID 135194291

IUPAC(4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC12C=C(C#N)C(=O)C(C)(C)[C@@H]1CCNC2
InChIInChI=1S/C13H18N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h6,10,15H,4-5,8H2,1-3H3/t10-,13?/m0/s1
InChIKeyPATJZLOMDYCPAC-NKUHCKNESA-N
MW218.30 g/mol
LogP1.66
Rot. Bonds

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

(4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile (PubChem CID 135194291) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
PubChem CID135194291
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC12C=C(C#N)C(=O)C(C)(C)[C@@H]1CCNC2
InChIInChI=1S/C13H18N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h6,10,15H,4-5,8H2,1-3H3/t10-,13?/m0/s1
InChIKeyPATJZLOMDYCPAC-NKUHCKNESA-N
XLogP1.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile with MolForge

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Related Compounds

(4aS,8aR)-2-(2-fluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187208
(4aS,8aR)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187593
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187610
(4aR,8aS)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187883
(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187962
2-(2,2-Difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135194709
(4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 142398059
(8aS)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 166723293
2-(2,2-Difluoroethyl)-4a,5,5-trimethyl-6-oxo-1,3,4,8a-tetrahydroisoquinoline-7-carbonitrile
CID 142398041
(4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 147906104
(8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile
CID 162608458
(4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187272

Frequently Asked Questions

What is the IUPAC name of (4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of (4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile (CID 135194291) is (4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for (4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile is CC12C=C(C#N)C(=O)C(C)(C)[C@@H]1CCNC2.
What is the InChIKey of (4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is PATJZLOMDYCPAC-NKUHCKNESA-N. The full InChI is InChI=1S/C13H18N2O/c1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h6,10,15H,4-5,8H2,1-3H3/t10-,13?/m0/s1.
What are the key properties of (4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
(4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 218.30 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135194291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).