1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
C109H117N17O8S4 — CID 158612327
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc(C)[nH]3)C(CCc3ccccc3)C2)cc1.Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)cc1.O=S(=O)(c1ccc2cnccc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C30H29N5O2S.C29H32N4O2S.C28H30N4O2S.C22H26N4O2S/c36-38(37,29-13-11-25-17-31-15-14-24(25)16-29)34-19-26-8-4-5-9-30(26)35(20-27-18-32-22-33-27)28(21-34)12-10-23-6-2-1-3-7-23;1-22-12-16-28(17-13-22)36(34,35)32-19-25-10-6-7-11-29(25)33(20-26-18-30-23(2)31-26)27(21-32)15-14-24-8-4-3-5-9-24;1-22-11-15-27(16-12-22)35(33,34)31-18-24-9-5-6-10-28(24)32(19-25-17-29-21-30-25)26(20-31)14-13-23-7-3-2-4-8-23;1-29(27,28)25-14-19-9-5-6-10-22(19)26(15-20-13-23-17-24-20)21(16-25)12-11-18-7-3-2-4-8-18/h1-9,11,13-18,22,28H,10,12,19-21H2,(H,32,33);3-13,16-18,27H,14-15,19-21H2,1-2H3,(H,30,31);2-12,15-17,21,26H,13-14,18-20H2,1H3,(H,29,30);2-10,13,17,21H,11-12,14-16H2,1H3,(H,23,24)
InChIKeyHWZHLJYUBKIFTF-UHFFFAOYSA-N
MW1921.51 g/mol
LogP18.53
Rot. Bonds27
About 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 158612327) has the molecular formula C109H117N17O8S4 and a molecular weight of 1921.51 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
Molecular Properties
| Compound Name | 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine |
|---|---|
| PubChem CID | 158612327 |
| Molecular Formula | C109H117N17O8S4 |
| Molecular Weight | 1921.51 g/mol |
| Exact Mass | 1919.82 |
| IUPAC Name | 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine |
| SMILES | CS(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc(C)[nH]3)C(CCc3ccccc3)C2)cc1.Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)cc1.O=S(=O)(c1ccc2cnccc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1 |
| InChI | InChI=1S/C30H29N5O2S.C29H32N4O2S.C28H30N4O2S.C22H26N4O2S/c36-38(37,29-13-11-25-17-31-15-14-24(25)16-29)34-19-26-8-4-5-9-30(26)35(20-27-18-32-22-33-27)28(21-34)12-10-23-6-2-1-3-7-23;1-22-12-16-28(17-13-22)36(34,35)32-19-25-10-6-7-11-29(25)33(20-26-18-30-23(2)31-26)27(21-32)15-14-24-8-4-3-5-9-24;1-22-11-15-27(16-12-22)35(33,34)31-18-24-9-5-6-10-28(24)32(19-25-17-29-21-30-25)26(20-31)14-13-23-7-3-2-4-8-23;1-29(27,28)25-14-19-9-5-6-10-22(19)26(15-20-13-23-17-24-20)21(16-25)12-11-18-7-3-2-4-8-18/h1-9,11,13-18,22,28H,10,12,19-21H2,(H,32,33);3-13,16-18,27H,14-15,19-21H2,1-2H3,(H,30,31);2-12,15-17,21,26H,13-14,18-20H2,1H3,(H,29,30);2-10,13,17,21H,11-12,14-16H2,1H3,(H,23,24) |
| InChIKey | HWZHLJYUBKIFTF-UHFFFAOYSA-N |
| XLogP | 18.53 |
| TPSA | 290.09 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 138 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1921.51 |
| LogP ≤ 5 | 18.53 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 158612327) is 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is CS(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc(C)[nH]3)C(CCc3ccccc3)C2)cc1.Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)cc1.O=S(=O)(c1ccc2cnccc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is HWZHLJYUBKIFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S.C29H32N4O2S.C28H30N4O2S.C22H26N4O2S/c36-38(37,29-13-11-25-17-31-15-14-24(25)16-29)34-19-26-8-4-5-9-30(26)35(20-27-18-32-22-33-27)28(21-34)12-10-23-6-2-1-3-7-23;1-22-12-16-28(17-13-22)36(34,35)32-19-25-10-6-7-11-29(25)33(20-26-18-30-23(2)31-26)27(21-32)15-14-24-8-4-3-5-9-24;1-22-11-15-27(16-12-22)35(33,34)31-18-24-9-5-6-10-28(24)32(19-25-17-29-21-30-25)26(20-31)14-13-23-7-3-2-4-8-23;1-29(27,28)25-14-19-9-5-6-10-22(19)26(15-20-13-23-17-24-20)21(16-25)12-11-18-7-3-2-4-8-18/h1-9,11,13-18,22,28H,10,12,19-21H2,(H,32,33);3-13,16-18,27H,14-15,19-21H2,1-2H3,(H,30,31);2-12,15-17,21,26H,13-14,18-20H2,1H3,(H,29,30);2-10,13,17,21H,11-12,14-16H2,1H3,(H,23,24).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 1921.51 g/mol, XLogP of 18.53, 27 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 158612327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158612327 — identifiers, structure, computed properties (public domain)
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