(3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride

C22H27Cl3N6O2S — CID 139823591

About (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride

(3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride (PubChem CID 139823591) has the molecular formula C22H27Cl3N6O2S and a molecular weight of 545.92 g/mol. Its IUPAC name is (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride.

Molecular Properties

• Compound Name: (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride
• PubChem CID: 139823591
• Molecular Formula: C22H27Cl3N6O2S
• Molecular Weight: 545.92 g/mol
• Exact Mass: 544.10
• IUPAC Name: (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride
• SMILES: Cl.Cl.Cl.Cn1cncc1CN1C[C@@H](Cc2cccnc2)N(S(C)(=O)=O)Cc2cc(C#N)ccc21
• InChI: InChI=1S/C22H24N6O2S.3ClH/c1-26-16-25-12-21(26)15-27-14-20(9-18-4-3-7-24-11-18)28(31(2,29)30)13-19-8-17(10-23)5-6-22(19)27;;;/h3-8,11-12,16,20H,9,13-15H2,1-2H3;3*1H/t20-;;;/m1.../s1
• InChIKey: KOGUSXCHMDSSED-BOPOOPDGSA-N
• XLogP: 3.35
• TPSA: 95.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.92
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride?

The IUPAC name of (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride (CID 139823591) is (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride.

What is the SMILES notation for (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride?

The canonical SMILES for (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride is Cl.Cl.Cl.Cn1cncc1CN1C[C@@H](Cc2cccnc2)N(S(C)(=O)=O)Cc2cc(C#N)ccc21.

What is the InChIKey of (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride?

The InChIKey is KOGUSXCHMDSSED-BOPOOPDGSA-N. The full InChI is InChI=1S/C22H24N6O2S.3ClH/c1-26-16-25-12-21(26)15-27-14-20(9-18-4-3-7-24-11-18)28(31(2,29)30)13-19-8-17(10-23)5-6-22(19)27;;;/h3-8,11-12,16,20H,9,13-15H2,1-2H3;3*1H/t20-;;;/m1.../s1.

What are the key properties of (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride?

(3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride has a molecular weight of 545.92 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride is sourced from PubChem (CID 139823591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).