(4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

C17H24N2O2 — CID 135187272

IUPAC(4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC(C)C(=O)N1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1
InChIInChI=1S/C17H24N2O2/c1-11(2)15(21)19-7-6-13-16(3,4)14(20)12(9-18)8-17(13,5)10-19/h8,11,13H,6-7,10H2,1-5H3/t13-,17+/m1/s1
InChIKeyVMBQLABFKYQBDV-DYVFJYSZSA-N
MW288.39 g/mol
LogP2.56
Rot. Bonds1

About (4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

(4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 135187272) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID135187272
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC(C)C(=O)N1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1
InChIInChI=1S/C17H24N2O2/c1-11(2)15(21)19-7-6-13-16(3,4)14(20)12(9-18)8-17(13,5)10-19/h8,11,13H,6-7,10H2,1-5H3/t13-,17+/m1/s1
InChIKeyVMBQLABFKYQBDV-DYVFJYSZSA-N
XLogP2.56
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (CID 135187272) is (4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is CC(C)C(=O)N1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1.
What is the InChIKey of (4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is VMBQLABFKYQBDV-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11(2)15(21)19-7-6-13-16(3,4)14(20)12(9-18)8-17(13,5)10-19/h8,11,13H,6-7,10H2,1-5H3/t13-,17+/m1/s1.
What are the key properties of (4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
(4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-5,5,8a-trimethyl-2-(2-methylpropanoyl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 135187272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).