(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile

C21H18N4O — CID 122496355

IUPAC(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(C#N)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C21H18N4O/c1-13-16-8-9-17-20(21(16,2)10-14(11-22)19(13)26)24-18(12-23)25(17)15-6-4-3-5-7-15/h3-7,10,13,16H,8-9H2,1-2H3/t13-,16-,21-/m0/s1
InChIKeyKBMYFTWDYFUZGV-PCMMCCAGSA-N
MW342.40 g/mol
LogP3.23
Rot. Bonds1

About (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile

(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile (PubChem CID 122496355) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile
PubChem CID122496355
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(C#N)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C21H18N4O/c1-13-16-8-9-17-20(21(16,2)10-14(11-22)19(13)26)24-18(12-23)25(17)15-6-4-3-5-7-15/h3-7,10,13,16H,8-9H2,1-2H3/t13-,16-,21-/m0/s1
InChIKeyKBMYFTWDYFUZGV-PCMMCCAGSA-N
XLogP3.23
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile?
The IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile (CID 122496355) is (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile?
The canonical SMILES for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(C#N)n(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile?
The InChIKey is KBMYFTWDYFUZGV-PCMMCCAGSA-N. The full InChI is InChI=1S/C21H18N4O/c1-13-16-8-9-17-20(21(16,2)10-14(11-22)19(13)26)24-18(12-23)25(17)15-6-4-3-5-7-15/h3-7,10,13,16H,8-9H2,1-2H3/t13-,16-,21-/m0/s1.
What are the key properties of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile?
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile is sourced from PubChem (CID 122496355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).