[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

C44H61Br2N7O2 — CID 158556813

IUPAC[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESCC1CN(C(=O)C2CCN(Cc3ccncc3)CC2)C(C)CN1Cc1ccccc1Br.CC1CN(C(=O)C2CCNCC2)C(C)CN1Cc1ccccc1Br
InChIInChI=1S/C25H33BrN4O.C19H28BrN3O/c1-19-16-30(20(2)15-29(19)18-23-5-3-4-6-24(23)26)25(31)22-9-13-28(14-10-22)17-21-7-11-27-12-8-21;1-14-12-23(19(24)16-7-9-21-10-8-16)15(2)11-22(14)13-17-5-3-4-6-18(17)20/h3-8,11-12,19-20,22H,9-10,13-18H2,1-2H3;3-6,14-16,21H,7-13H2,1-2H3
InChIKeyHQJYUMAVXYTQJK-UHFFFAOYSA-N
MW879.83 g/mol
LogP7.05
Rot. Bonds8

About [4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 158556813) has the molecular formula C44H61Br2N7O2 and a molecular weight of 879.83 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
PubChem CID158556813
Molecular FormulaC44H61Br2N7O2
Molecular Weight879.83 g/mol
Exact Mass877.33
IUPAC Name[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESCC1CN(C(=O)C2CCN(Cc3ccncc3)CC2)C(C)CN1Cc1ccccc1Br.CC1CN(C(=O)C2CCNCC2)C(C)CN1Cc1ccccc1Br
InChIInChI=1S/C25H33BrN4O.C19H28BrN3O/c1-19-16-30(20(2)15-29(19)18-23-5-3-4-6-24(23)26)25(31)22-9-13-28(14-10-22)17-21-7-11-27-12-8-21;1-14-12-23(19(24)16-7-9-21-10-8-16)15(2)11-22(14)13-17-5-3-4-6-18(17)20/h3-8,11-12,19-20,22H,9-10,13-18H2,1-2H3;3-6,14-16,21H,7-13H2,1-2H3
InChIKeyHQJYUMAVXYTQJK-UHFFFAOYSA-N
XLogP7.05
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.83
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide
CID 70222430
1-[2-(4-bromophenyl)ethyl]-N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide
CID 132459700
[4-[(2-Bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone
CID 20754522
[4-[(2-Bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754523
[4-[(2-Bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 20754532
[4-[(2-Bromophenyl)methyl]piperazin-1-yl]-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 20754536
[4-[(2-Bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone
CID 142169719
[4-[(2-Bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10204659
2-bromo-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 11625483
(E)-3-(4-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 11633265
(E)-3-(3-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 11718836
[4-[(2-Bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754525

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (CID 158556813) is [4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is CC1CN(C(=O)C2CCN(Cc3ccncc3)CC2)C(C)CN1Cc1ccccc1Br.CC1CN(C(=O)C2CCNCC2)C(C)CN1Cc1ccccc1Br.
What is the InChIKey of [4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is HQJYUMAVXYTQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN4O.C19H28BrN3O/c1-19-16-30(20(2)15-29(19)18-23-5-3-4-6-24(23)26)25(31)22-9-13-28(14-10-22)17-21-7-11-27-12-8-21;1-14-12-23(19(24)16-7-9-21-10-8-16)15(2)11-22(14)13-17-5-3-4-6-18(17)20/h3-8,11-12,19-20,22H,9-10,13-18H2,1-2H3;3-6,14-16,21H,7-13H2,1-2H3.
What are the key properties of [4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 879.83 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-piperidin-4-ylmethanone;[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 158556813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).