(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C38H54BrN5O5 — CID 161305489

About (2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 161305489) has the molecular formula C38H54BrN5O5 and a molecular weight of 740.78 g/mol. Its IUPAC name is (2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-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-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 161305489
• Molecular Formula: C38H54BrN5O5
• Molecular Weight: 740.78 g/mol
• Exact Mass: 739.33
• IUPAC Name: (2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCC1CCN(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Br)c3)CC2)CC1.COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C22H33BrN2O2.C16H21N3O3/c1-3-17-6-10-24(11-7-17)19-8-12-25(13-9-19)22(27)16(2)14-18-4-5-21(26)20(23)15-18;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/h4-5,15-17,19,26H,3,6-14H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t16-;/m1./s1
• InChIKey: VIEPHRQRLVGSEH-PKLMIRHRSA-N
• XLogP: 6.75
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.78
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-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-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 161305489) is (2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-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-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-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-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCC1CCN(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Br)c3)CC2)CC1.COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of (2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is VIEPHRQRLVGSEH-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H33BrN2O2.C16H21N3O3/c1-3-17-6-10-24(11-7-17)19-8-12-25(13-9-19)22(27)16(2)14-18-4-5-21(26)20(23)15-18;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/h4-5,15-17,19,26H,3,6-14H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t16-;/m1./s1.

What are the key properties of (2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 740.78 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 161305489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).