[3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C31H39Br2N5O4 — CID 67301564

About [3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67301564) has the molecular formula C31H39Br2N5O4 and a molecular weight of 705.49 g/mol. Its IUPAC name is [3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-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: [3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67301564
• Molecular Formula: C31H39Br2N5O4
• Molecular Weight: 705.49 g/mol
• Exact Mass: 703.14
• IUPAC Name: [3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CN(C)C1CCN(C(=O)C(Cc2cc(Br)cc(Br)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1
• InChI: InChI=1S/C31H39Br2N5O4/c1-35(2)25-8-12-36(13-9-25)29(39)28(19-21-17-23(32)20-24(33)18-21)42-31(41)37-14-10-26(11-15-37)38-16-7-22-5-3-4-6-27(22)34-30(38)40/h3-6,17-18,20,25-26,28H,7-16,19H2,1-2H3,(H,34,40)
• InChIKey: SMWOXPZFFPTHFY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.49
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-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 [3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67301564) is [3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-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 [3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-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 [3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CN(C)C1CCN(C(=O)C(Cc2cc(Br)cc(Br)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1.

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

The InChIKey is SMWOXPZFFPTHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Br2N5O4/c1-35(2)25-8-12-36(13-9-25)29(39)28(19-21-17-23(32)20-24(33)18-21)42-31(41)37-14-10-26(11-15-37)38-16-7-22-5-3-4-6-27(22)34-30(38)40/h3-6,17-18,20,25-26,28H,7-16,19H2,1-2H3,(H,34,40).

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

[3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-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 705.49 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,5-dibromophenyl)-1-[4-(dimethylamino)piperidin-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 67301564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).