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

C13H18N2O — CID 135187769

IUPAC(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CNCC[C@H]12
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+/m1/s1
InChIKeyPATJZLOMDYCPAC-MFKMUULPSA-N
MW218.30 g/mol
LogP1.66
Rot. Bonds

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

(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile (PubChem CID 135187769) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
PubChem CID135187769
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CNCC[C@H]12
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+/m1/s1
InChIKeyPATJZLOMDYCPAC-MFKMUULPSA-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 (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile (CID 135187769) is (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aR)-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.
What is the InChIKey of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is PATJZLOMDYCPAC-MFKMUULPSA-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+/m1/s1.
What are the key properties of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
(4aS,8aR)-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 (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135187769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).