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

C13H19ClN2O — CID 135187630

IUPAC(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)CNCC[C@@H]12.Cl
InChIInChI=1S/C13H18N2O.ClH/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;1H/t10-,13+;/m0./s1
InChIKeyOLTIVIGXKCBSJR-SMDQHNSPSA-N
MW254.76 g/mol
LogP2.08
Rot. Bonds

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

(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride (PubChem CID 135187630) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride
PubChem CID135187630
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)CNCC[C@@H]12.Cl
InChIInChI=1S/C13H18N2O.ClH/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;1H/t10-,13+;/m0./s1
InChIKeyOLTIVIGXKCBSJR-SMDQHNSPSA-N
XLogP2.08
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride?
The IUPAC name of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride (CID 135187630) is (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride.
What is the SMILES notation for (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride?
The canonical SMILES for (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride is CC1(C)C(=O)C(C#N)=C[C@]2(C)CNCC[C@@H]12.Cl.
What is the InChIKey of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride?
The InChIKey is OLTIVIGXKCBSJR-SMDQHNSPSA-N. The full InChI is InChI=1S/C13H18N2O.ClH/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;1H/t10-,13+;/m0./s1.
What are the key properties of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride?
(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride has a molecular weight of 254.76 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;hydrochloride is sourced from PubChem (CID 135187630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).