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

C37H50N7O4+ — CID 68608700

About [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-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-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68608700) has the molecular formula C37H50N7O4+ and a molecular weight of 656.85 g/mol. Its IUPAC name is [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-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-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68608700
• Molecular Formula: C37H50N7O4+
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.39
• IUPAC Name: [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-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)[N+]2(C3CCNCC3)CCCCC2)cc2[nH]cnc12
• InChI: InChI=1S/C37H49N7O4/c1-25-22-28(23-32-33(25)40-24-39-32)26(2)34(35(45)44(20-6-3-7-21-44)30-10-15-38-16-11-30)48-37(47)42-17-13-29(14-18-42)43-19-12-27-8-4-5-9-31(27)41-36(43)46/h4-5,8-9,22-24,26,29-30,34,38H,3,6-7,10-21H2,1-2H3,(H-,39,40,41,46)/p+1/t26-,34?/m1/s1
• InChIKey: JFVDQPVCWDGRIW-URAFEBPUSA-O
• XLogP: 5.31
• TPSA: 119.66 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	656.85
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-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-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68608700) is [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-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-(1-piperidin-4-ylpiperidin-1-ium-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-(1-piperidin-4-ylpiperidin-1-ium-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)[N+]2(C3CCNCC3)CCCCC2)cc2[nH]cnc12.

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

The InChIKey is JFVDQPVCWDGRIW-URAFEBPUSA-O. The full InChI is InChI=1S/C37H49N7O4/c1-25-22-28(23-32-33(25)40-24-39-32)26(2)34(35(45)44(20-6-3-7-21-44)30-10-15-38-16-11-30)48-37(47)42-17-13-29(14-18-42)43-19-12-27-8-4-5-9-31(27)41-36(43)46/h4-5,8-9,22-24,26,29-30,34,38H,3,6-7,10-21H2,1-2H3,(H-,39,40,41,46)/p+1/t26-,34?/m1/s1.

What are the key properties of [(3R)-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxo-1-(1-piperidin-4-ylpiperidin-1-ium-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-(1-piperidin-4-ylpiperidin-1-ium-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 656.85 g/mol, XLogP of 5.31, 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-(1-piperidin-4-ylpiperidin-1-ium-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 68608700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).