(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile

C22H22N2O2 — CID 135187757

IUPAC(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(c3ccccc3)C(=O)N(C3CCC3)CC=C12
InChIInChI=1S/C22H22N2O2/c1-21(2)18-11-12-24(17-9-6-10-17)20(26)22(18,13-15(14-23)19(21)25)16-7-4-3-5-8-16/h3-5,7-8,11,13,17H,6,9-10,12H2,1-2H3/t22-/m0/s1
InChIKeyQMDWRVSUCQZFAD-QFIPXVFZSA-N
MW346.43 g/mol
LogP3.30
Rot. Bonds2

About (8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile

(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile (PubChem CID 135187757) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
PubChem CID135187757
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(c3ccccc3)C(=O)N(C3CCC3)CC=C12
InChIInChI=1S/C22H22N2O2/c1-21(2)18-11-12-24(17-9-6-10-17)20(26)22(18,13-15(14-23)19(21)25)16-7-4-3-5-8-16/h3-5,7-8,11,13,17H,6,9-10,12H2,1-2H3/t22-/m0/s1
InChIKeyQMDWRVSUCQZFAD-QFIPXVFZSA-N
XLogP3.30
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
The IUPAC name of (8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile (CID 135187757) is (8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
The canonical SMILES for (8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(c3ccccc3)C(=O)N(C3CCC3)CC=C12.
What is the InChIKey of (8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
The InChIKey is QMDWRVSUCQZFAD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-21(2)18-11-12-24(17-9-6-10-17)20(26)22(18,13-15(14-23)19(21)25)16-7-4-3-5-8-16/h3-5,7-8,11,13,17H,6,9-10,12H2,1-2H3/t22-/m0/s1.
What are the key properties of (8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135187757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).