(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H50Br2N6O7S — CID 161028782

About (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 161028782) has the molecular formula C36H50Br2N6O7S and a molecular weight of 870.71 g/mol. Its IUPAC name is (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 161028782
• Molecular Formula: C36H50Br2N6O7S
• Molecular Weight: 870.71 g/mol
• Exact Mass: 868.18
• IUPAC Name: (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.C[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)CC1
• InChI: InChI=1S/C20H29Br2N3O4S.C16H21N3O3/c1-14(11-15-12-17(21)19(26)18(22)13-15)20(27)24-9-7-23(8-10-24)16-3-5-25(6-4-16)30(2,28)29;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20/h12-14,16,26H,3-11H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t14-;/m1./s1
• InChIKey: TZIJCLLSRLLHCH-PFEQFJNWSA-N
• XLogP: 4.97
• TPSA: 143.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	870.71
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 161028782) is (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 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-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.C[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)CC1.

What is the InChIKey of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is TZIJCLLSRLLHCH-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H29Br2N3O4S.C16H21N3O3/c1-14(11-15-12-17(21)19(26)18(22)13-15)20(27)24-9-7-23(8-10-24)16-3-5-25(6-4-16)30(2,28)29;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20/h12-14,16,26H,3-11H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t14-;/m1./s1.

What are the key properties of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 870.71 g/mol, XLogP of 4.97, 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-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 161028782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).