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

C25H23N5O — CID 122496303

IUPAC(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1nc2c(n1-c1cccc(-c3cncnc3)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C25H23N5O/c1-15-21-7-8-22-24(25(21,3)10-18(11-26)23(15)31)29-16(2)30(22)20-6-4-5-17(9-20)19-12-27-14-28-13-19/h4-6,9-10,12-15,21H,7-8H2,1-3H3/t15-,21-,25-/m0/s1
InChIKeyFYWJWFIPQOVWKQ-PUAZMWONSA-N
MW409.49 g/mol
LogP4.13
Rot. Bonds2

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

(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496303) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496303
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1nc2c(n1-c1cccc(-c3cncnc3)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C25H23N5O/c1-15-21-7-8-22-24(25(21,3)10-18(11-26)23(15)31)29-16(2)30(22)20-6-4-5-17(9-20)19-12-27-14-28-13-19/h4-6,9-10,12-15,21H,7-8H2,1-3H3/t15-,21-,25-/m0/s1
InChIKeyFYWJWFIPQOVWKQ-PUAZMWONSA-N
XLogP4.13
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496303) is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-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-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is Cc1nc2c(n1-c1cccc(-c3cncnc3)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-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is FYWJWFIPQOVWKQ-PUAZMWONSA-N. The full InChI is InChI=1S/C25H23N5O/c1-15-21-7-8-22-24(25(21,3)10-18(11-26)23(15)31)29-16(2)30(22)20-6-4-5-17(9-20)19-12-27-14-28-13-19/h4-6,9-10,12-15,21H,7-8H2,1-3H3/t15-,21-,25-/m0/s1.
What are the key properties of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).