(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride

C26H26Cl2N6O2S — CID 131723522

About (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride

(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride (PubChem CID 131723522) has the molecular formula C26H26Cl2N6O2S and a molecular weight of 557.51 g/mol. Its IUPAC name is (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride.

Molecular Properties

• Compound Name: (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
• PubChem CID: 131723522
• Molecular Formula: C26H26Cl2N6O2S
• Molecular Weight: 557.51 g/mol
• Exact Mass: 556.12
• IUPAC Name: (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
• SMILES: Cl.Cl.N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1cccnc1)CN2Cc1cnc[nH]1
• InChI: InChI=1S/C26H24N6O2S.2ClH/c27-13-20-8-9-26-22(11-20)16-32(35(33,34)25-6-2-1-3-7-25)24(12-21-5-4-10-28-14-21)18-31(26)17-23-15-29-19-30-23;;/h1-11,14-15,19,24H,12,16-18H2,(H,29,30);2*1H/t24-;;/m1../s1
• InChIKey: FISUHPQJWGSBSI-PPLJNSMQSA-N
• XLogP: 4.34
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride?

The IUPAC name of (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride (CID 131723522) is (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride.

What is the SMILES notation for (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride?

The canonical SMILES for (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1cccnc1)CN2Cc1cnc[nH]1.

What is the InChIKey of (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride?

The InChIKey is FISUHPQJWGSBSI-PPLJNSMQSA-N. The full InChI is InChI=1S/C26H24N6O2S.2ClH/c27-13-20-8-9-26-22(11-20)16-32(35(33,34)25-6-2-1-3-7-25)24(12-21-5-4-10-28-14-21)18-31(26)17-23-15-29-19-30-23;;/h1-11,14-15,19,24H,12,16-18H2,(H,29,30);2*1H/t24-;;/m1../s1.

What are the key properties of (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride?

(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride has a molecular weight of 557.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride is sourced from PubChem (CID 131723522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).