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

C21H21N3O — CID 122496330

IUPAC(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1nc2c(n1-c1ccccc1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C21H21N3O/c1-13-17-9-10-18-20(21(17,3)11-15(12-22)19(13)25)23-14(2)24(18)16-7-5-4-6-8-16/h4-8,11,13,17H,9-10H2,1-3H3/t13-,17-,21-/m0/s1
InChIKeyOPJUCYCTXHLLOM-GTXQTCRKSA-N
MW331.42 g/mol
LogP3.67
Rot. Bonds1

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

(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496330) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496330
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1nc2c(n1-c1ccccc1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C21H21N3O/c1-13-17-9-10-18-20(21(17,3)11-15(12-22)19(13)25)23-14(2)24(18)16-7-5-4-6-8-16/h4-8,11,13,17H,9-10H2,1-3H3/t13-,17-,21-/m0/s1
InChIKeyOPJUCYCTXHLLOM-GTXQTCRKSA-N
XLogP3.67
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496330) is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is Cc1nc2c(n1-c1ccccc1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is OPJUCYCTXHLLOM-GTXQTCRKSA-N. The full InChI is InChI=1S/C21H21N3O/c1-13-17-9-10-18-20(21(17,3)11-15(12-22)19(13)25)23-14(2)24(18)16-7-5-4-6-8-16/h4-8,11,13,17H,9-10H2,1-3H3/t13-,17-,21-/m0/s1.
What are the key properties of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).