(4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile

C13H18N2O2 — CID 135194698

IUPAC(4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)C[C@]2(C)C(=O)N(C)CC[C@@H]12
InChIInChI=1S/C13H18N2O2/c1-8-10-4-5-15(3)12(17)13(10,2)6-9(7-14)11(8)16/h8-10H,4-6H2,1-3H3/t8-,9?,10-,13-/m0/s1
InChIKeyGKIOQCIFYPZFBM-NJNZZDLISA-N
MW234.30 g/mol
LogP1.22
Rot. Bonds

About (4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile

(4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile (PubChem CID 135194698) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile
PubChem CID135194698
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)C[C@]2(C)C(=O)N(C)CC[C@@H]12
InChIInChI=1S/C13H18N2O2/c1-8-10-4-5-15(3)12(17)13(10,2)6-9(7-14)11(8)16/h8-10H,4-6H2,1-3H3/t8-,9?,10-,13-/m0/s1
InChIKeyGKIOQCIFYPZFBM-NJNZZDLISA-N
XLogP1.22
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile (CID 135194698) is (4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile is C[C@@H]1C(=O)C(C#N)C[C@]2(C)C(=O)N(C)CC[C@@H]12.
What is the InChIKey of (4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile?
The InChIKey is GKIOQCIFYPZFBM-NJNZZDLISA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8-10-4-5-15(3)12(17)13(10,2)6-9(7-14)11(8)16/h8-10H,4-6H2,1-3H3/t8-,9?,10-,13-/m0/s1.
What are the key properties of (4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile?
(4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aS)-2,5,8a-trimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 135194698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).