[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate

C26H37Br2N3O5 — CID 143112342

IUPAC[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)O[C@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N2CCC(N3CCCC(O)C3)CC2)CC1
InChIInChI=1S/C26H37Br2N3O5/c1-17-4-9-30(10-5-17)26(35)36-23(15-18-13-21(27)24(33)22(28)14-18)25(34)29-11-6-19(7-12-29)31-8-2-3-20(32)16-31/h13-14,17,19-20,23,32-33H,2-12,15-16H2,1H3/t20?,23-/m1/s1
InChIKeyWMNNJIBFIPYMCR-GWQXNCQPSA-N
MW631.41 g/mol
LogP4.14
Rot. Bonds5

About [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate

[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate (PubChem CID 143112342) has the molecular formula C26H37Br2N3O5 and a molecular weight of 631.41 g/mol. Its IUPAC name is [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate
PubChem CID143112342
Molecular FormulaC26H37Br2N3O5
Molecular Weight631.41 g/mol
Exact Mass629.11
IUPAC Name[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)O[C@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N2CCC(N3CCCC(O)C3)CC2)CC1
InChIInChI=1S/C26H37Br2N3O5/c1-17-4-9-30(10-5-17)26(35)36-23(15-18-13-21(27)24(33)22(28)14-18)25(34)29-11-6-19(7-12-29)31-8-2-3-20(32)16-31/h13-14,17,19-20,23,32-33H,2-12,15-16H2,1H3/t20?,23-/m1/s1
InChIKeyWMNNJIBFIPYMCR-GWQXNCQPSA-N
XLogP4.14
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.41
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 89227949
CID 89227949
[(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143294653
[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 71048827
[(2R)-1-(4-cycloheptylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11992538
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11848868
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 25008981
[3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67312066
CID 89224022
CID 89224022
CID 89223916
CID 89223916
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11848295
3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid
CID 11848297
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11849036

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate?
The IUPAC name of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate (CID 143112342) is [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate.
What is the SMILES notation for [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate?
The canonical SMILES for [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate is CC1CCN(C(=O)O[C@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N2CCC(N3CCCC(O)C3)CC2)CC1.
What is the InChIKey of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate?
The InChIKey is WMNNJIBFIPYMCR-GWQXNCQPSA-N. The full InChI is InChI=1S/C26H37Br2N3O5/c1-17-4-9-30(10-5-17)26(35)36-23(15-18-13-21(27)24(33)22(28)14-18)25(34)29-11-6-19(7-12-29)31-8-2-3-20(32)16-31/h13-14,17,19-20,23,32-33H,2-12,15-16H2,1H3/t20?,23-/m1/s1.
What are the key properties of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate?
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate has a molecular weight of 631.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 143112342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).