[(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C39H52Br2N5O7+ — CID 87586122

About [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 87586122) has the molecular formula C39H52Br2N5O7+ and a molecular weight of 862.68 g/mol. Its IUPAC name is [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 87586122
• Molecular Formula: C39H52Br2N5O7+
• Molecular Weight: 862.68 g/mol
• Exact Mass: 860.22
• IUPAC Name: [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)O[N+]1(C(=O)[C@@H](Cc2cc(Br)cc(Br)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CCC(C2CCNCC2)CC1
• InChI: InChI=1S/C39H51Br2N5O7/c1-39(2,3)52-38(50)53-46(20-13-28(14-21-46)27-8-15-42-16-9-27)35(47)34(24-26-22-30(40)25-31(41)23-26)51-37(49)44-17-11-32(12-18-44)45-19-10-29-6-4-5-7-33(29)43-36(45)48/h4-7,22-23,25,27-28,32,34,42H,8-21,24H2,1-3H3/p+1/t28?,34-,46?/m1/s1
• InChIKey: KJVJPCSTKBVPQE-CNFIQVOBSA-O
• XLogP: 7.43
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.68
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 87586122) is [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)O[N+]1(C(=O)[C@@H](Cc2cc(Br)cc(Br)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CCC(C2CCNCC2)CC1.

What is the InChIKey of [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is KJVJPCSTKBVPQE-CNFIQVOBSA-O. The full InChI is InChI=1S/C39H51Br2N5O7/c1-39(2,3)52-38(50)53-46(20-13-28(14-21-46)27-8-15-42-16-9-27)35(47)34(24-26-22-30(40)25-31(41)23-26)51-37(49)44-17-11-32(12-18-44)45-19-10-29-6-4-5-7-33(29)43-36(45)48/h4-7,22-23,25,27-28,32,34,42H,8-21,24H2,1-3H3/p+1/t28?,34-,46?/m1/s1.

What are the key properties of [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 862.68 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87586122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).