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

C14H20N2O — CID 135194692

IUPAC(4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCCC12C=C(C#N)C(=O)C(C)(C)[C@@H]1CCNC2
InChIInChI=1S/C14H20N2O/c1-4-14-7-10(8-15)12(17)13(2,3)11(14)5-6-16-9-14/h7,11,16H,4-6,9H2,1-3H3/t11-,14?/m0/s1
InChIKeyGMDKZUFQUQERGR-ZSOXZCCMSA-N
MW232.33 g/mol
LogP2.05
Rot. Bonds1

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

(4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile (PubChem CID 135194692) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
PubChem CID135194692
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCCC12C=C(C#N)C(=O)C(C)(C)[C@@H]1CCNC2
InChIInChI=1S/C14H20N2O/c1-4-14-7-10(8-15)12(17)13(2,3)11(14)5-6-16-9-14/h7,11,16H,4-6,9H2,1-3H3/t11-,14?/m0/s1
InChIKeyGMDKZUFQUQERGR-ZSOXZCCMSA-N
XLogP2.05
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of (4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile (CID 135194692) is (4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for (4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile is CCC12C=C(C#N)C(=O)C(C)(C)[C@@H]1CCNC2.
What is the InChIKey of (4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is GMDKZUFQUQERGR-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-14-7-10(8-15)12(17)13(2,3)11(14)5-6-16-9-14/h7,11,16H,4-6,9H2,1-3H3/t11-,14?/m0/s1.
What are the key properties of (4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile?
(4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-8a-ethyl-5,5-dimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135194692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).