(4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile

C11H14N4 — CID 56612748

IUPAC(4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile
SMILESN#CN1CCC[C@H]2Cc3[nH]ncc3C[C@@H]21
InChIInChI=1S/C11H14N4/c12-7-15-3-1-2-8-4-10-9(5-11(8)15)6-13-14-10/h6,8,11H,1-5H2,(H,13,14)/t8-,11-/m0/s1
InChIKeyFAMQIDKTWHJSPU-KWQFWETISA-N
MW202.26 g/mol
LogP1.07
Rot. Bonds

About (4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile

(4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile (PubChem CID 56612748) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is (4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile.

Molecular Properties

Compound Name(4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile
PubChem CID56612748
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name(4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile
SMILESN#CN1CCC[C@H]2Cc3[nH]ncc3C[C@@H]21
InChIInChI=1S/C11H14N4/c12-7-15-3-1-2-8-4-10-9(5-11(8)15)6-13-14-10/h6,8,11H,1-5H2,(H,13,14)/t8-,11-/m0/s1
InChIKeyFAMQIDKTWHJSPU-KWQFWETISA-N
XLogP1.07
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile?
The IUPAC name of (4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile (CID 56612748) is (4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile.
What is the SMILES notation for (4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile?
The canonical SMILES for (4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile is N#CN1CCC[C@H]2Cc3[nH]ncc3C[C@@H]21.
What is the InChIKey of (4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile?
The InChIKey is FAMQIDKTWHJSPU-KWQFWETISA-N. The full InChI is InChI=1S/C11H14N4/c12-7-15-3-1-2-8-4-10-9(5-11(8)15)6-13-14-10/h6,8,11H,1-5H2,(H,13,14)/t8-,11-/m0/s1.
What are the key properties of (4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile?
(4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-5-carbonitrile is sourced from PubChem (CID 56612748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).