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

C27H25N3O — CID 122496323

IUPAC(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1nc2c(n1-c1cccc(-c3ccccc3)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C27H25N3O/c1-17-23-12-13-24-26(27(23,3)15-21(16-28)25(17)31)29-18(2)30(24)22-11-7-10-20(14-22)19-8-5-4-6-9-19/h4-11,14-15,17,23H,12-13H2,1-3H3/t17-,23-,27-/m0/s1
InChIKeyQZFSZCGDWNNDQL-IPZQTHRPSA-N
MW407.52 g/mol
LogP5.34
Rot. Bonds2

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

(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496323) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496323
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1nc2c(n1-c1cccc(-c3ccccc3)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C27H25N3O/c1-17-23-12-13-24-26(27(23,3)15-21(16-28)25(17)31)29-18(2)30(24)22-11-7-10-20(14-22)19-8-5-4-6-9-19/h4-11,14-15,17,23H,12-13H2,1-3H3/t17-,23-,27-/m0/s1
InChIKeyQZFSZCGDWNNDQL-IPZQTHRPSA-N
XLogP5.34
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.34
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-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496323) is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-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-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is Cc1nc2c(n1-c1cccc(-c3ccccc3)c1)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-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is QZFSZCGDWNNDQL-IPZQTHRPSA-N. The full InChI is InChI=1S/C27H25N3O/c1-17-23-12-13-24-26(27(23,3)15-21(16-28)25(17)31)29-18(2)30(24)22-11-7-10-20(14-22)19-8-5-4-6-9-19/h4-11,14-15,17,23H,12-13H2,1-3H3/t17-,23-,27-/m0/s1.
What are the key properties of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 407.52 g/mol, XLogP of 5.34, 2 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-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).