[(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H50N8O4 — CID 68633582

About [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68633582) has the molecular formula C37H50N8O4 and a molecular weight of 670.86 g/mol. Its IUPAC name is [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68633582
• Molecular Formula: C37H50N8O4
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.40
• IUPAC Name: [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc([C@@H](C)C(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc2[nH]cnc12
• InChI: InChI=1S/C37H50N8O4/c1-25-22-28(23-32-33(25)39-24-38-32)26(2)34(35(46)43-13-9-29(10-14-43)42-20-18-41(3)19-21-42)49-37(48)44-15-11-30(12-16-44)45-17-8-27-6-4-5-7-31(27)40-36(45)47/h4-7,22-24,26,29-30,34H,8-21H2,1-3H3,(H,38,39)(H,40,47)/t26-,34?/m1/s1
• InChIKey: JGTCOIDOJLFPES-URAFEBPUSA-N
• XLogP: 4.27
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68633582) is [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc([C@@H](C)C(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc2[nH]cnc12.

What is the InChIKey of [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is JGTCOIDOJLFPES-URAFEBPUSA-N. The full InChI is InChI=1S/C37H50N8O4/c1-25-22-28(23-32-33(25)39-24-38-32)26(2)34(35(46)43-13-9-29(10-14-43)42-20-18-41(3)19-21-42)49-37(48)44-15-11-30(12-16-44)45-17-8-27-6-4-5-7-31(27)40-36(45)47/h4-7,22-24,26,29-30,34H,8-21H2,1-3H3,(H,38,39)(H,40,47)/t26-,34?/m1/s1.

What are the key properties of [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 670.86 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68633582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).