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

C13H18N2O2 — CID 135194872

IUPAC(4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile
SMILESCC12CNC(=O)C[C@H]1C(C)(C)C(=O)C(C#N)C2
InChIInChI=1S/C13H18N2O2/c1-12(2)9-4-10(16)15-7-13(9,3)5-8(6-14)11(12)17/h8-9H,4-5,7H2,1-3H3,(H,15,16)/t8?,9-,13?/m0/s1
InChIKeyCEMPOQOBJYKRJS-JVVWGOMOSA-N
MW234.30 g/mol
LogP1.27
Rot. Bonds

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

(4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile (PubChem CID 135194872) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile
PubChem CID135194872
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile
SMILESCC12CNC(=O)C[C@H]1C(C)(C)C(=O)C(C#N)C2
InChIInChI=1S/C13H18N2O2/c1-12(2)9-4-10(16)15-7-13(9,3)5-8(6-14)11(12)17/h8-9H,4-5,7H2,1-3H3,(H,15,16)/t8?,9-,13?/m0/s1
InChIKeyCEMPOQOBJYKRJS-JVVWGOMOSA-N
XLogP1.27
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
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 (4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile (CID 135194872) is (4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile is CC12CNC(=O)C[C@H]1C(C)(C)C(=O)C(C#N)C2.
What is the InChIKey of (4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile?
The InChIKey is CEMPOQOBJYKRJS-JVVWGOMOSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-12(2)9-4-10(16)15-7-13(9,3)5-8(6-14)11(12)17/h8-9H,4-5,7H2,1-3H3,(H,15,16)/t8?,9-,13?/m0/s1.
What are the key properties of (4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile?
(4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-5,5,8a-trimethyl-3,6-dioxo-1,2,4,4a,7,8-hexahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 135194872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).