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

C37H49N7O4 — CID 68609313

About [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-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-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68609313) has the molecular formula C37H49N7O4 and a molecular weight of 655.84 g/mol. Its IUPAC name is [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-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-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68609313
• Molecular Formula: C37H49N7O4
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.38
• IUPAC Name: [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-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(C3CCNCC3)CC2)cc2[nH]cnc12
• InChI: InChI=1S/C37H49N7O4/c1-24-21-29(22-32-33(24)40-23-39-32)25(2)34(35(45)42-16-9-27(10-17-42)26-7-14-38-15-8-26)48-37(47)43-18-12-30(13-19-43)44-20-11-28-5-3-4-6-31(28)41-36(44)46/h3-6,21-23,25-27,30,34,38H,7-20H2,1-2H3,(H,39,40)(H,41,46)/t25-,34?/m1/s1
• InChIKey: PIIXANFFJIBLNX-HSGLFRJESA-N
• XLogP: 5.27
• TPSA: 122.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-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-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68609313) is [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-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-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-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-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-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(C3CCNCC3)CC2)cc2[nH]cnc12.

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

The InChIKey is PIIXANFFJIBLNX-HSGLFRJESA-N. The full InChI is InChI=1S/C37H49N7O4/c1-24-21-29(22-32-33(24)40-23-39-32)25(2)34(35(45)42-16-9-27(10-17-42)26-7-14-38-15-8-26)48-37(47)43-18-12-30(13-19-43)44-20-11-28-5-3-4-6-31(28)41-36(44)46/h3-6,21-23,25-27,30,34,38H,7-20H2,1-2H3,(H,39,40)(H,41,46)/t25-,34?/m1/s1.

What are the key properties of [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-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-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 655.84 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)butan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68609313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).