tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid

C46H66BBrN6O6 — CID 161056006

IUPACtert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid
SMILESC.Cc1ccccc1-c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cn1.Cc1ccccc1B(O)O.Cc1nc(Br)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H29N3O2.C16H24BrN3O2.C7H9BO2.CH4/c1-17-7-5-6-8-19(17)20-10-9-18(15-23-20)16-24-11-13-25(14-12-24)21(26)27-22(2,3)4;1-12-13(5-6-14(17)18-12)11-19-7-9-20(10-8-19)15(21)22-16(2,3)4;1-6-4-2-3-5-7(6)8(9)10;/h5-10,15H,11-14,16H2,1-4H3;5-6H,7-11H2,1-4H3;2-5,9-10H,1H3;1H4
InChIKeyUCTJAZZCLMIFLK-UHFFFAOYSA-N
MW889.79 g/mol
LogP7.63
Rot. Bonds6

About tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid

tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid (PubChem CID 161056006) has the molecular formula C46H66BBrN6O6 and a molecular weight of 889.79 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid.

Molecular Properties

Compound Nametert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid
PubChem CID161056006
Molecular FormulaC46H66BBrN6O6
Molecular Weight889.79 g/mol
Exact Mass888.43
IUPAC Nametert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid
SMILESC.Cc1ccccc1-c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cn1.Cc1ccccc1B(O)O.Cc1nc(Br)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H29N3O2.C16H24BrN3O2.C7H9BO2.CH4/c1-17-7-5-6-8-19(17)20-10-9-18(15-23-20)16-24-11-13-25(14-12-24)21(26)27-22(2,3)4;1-12-13(5-6-14(17)18-12)11-19-7-9-20(10-8-19)15(21)22-16(2,3)4;1-6-4-2-3-5-7(6)8(9)10;/h5-10,15H,11-14,16H2,1-4H3;5-6H,7-11H2,1-4H3;2-5,9-10H,1H3;1H4
InChIKeyUCTJAZZCLMIFLK-UHFFFAOYSA-N
XLogP7.63
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.79
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid 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

1-[(6-Bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid
CID 159347703
tert-butyl 4-[4-bromo-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352590
4-{(3,5-Dimethyl-pyridin-2-ylmethyl)-[3-(1-methyl-1-phenyl-ethyl)-pyridin-2-ylmethyl]-amino}-piperidine-1-carboxylic acid tert-butyl ester
CID 67272445
4-[(3,5-Dimethyl-pyridin-2-ylmethyl)-(3-phenyl-pyridin-2-ylmethyl)-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 67273310
4-[(3,5-Dimethyl-pyridin-2-ylmethyl)-isoquinolin-1-ylmethyl-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 67273393
3-[1-(6-Bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one
CID 87216449
tert-butyl (2R)-4-benzyl-2-[(2-pyridin-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 91134877
Tert-butyl 2-(6-bromo-2-pyridinyl)-5-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]pyrrole-1-carboxylate
CID 122606114
Ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;hydrofluoride
CID 141791722
Ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 141825520
Tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 142920916
Tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 146241429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid?
The IUPAC name of tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid (CID 161056006) is tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid.
What is the SMILES notation for tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid?
The canonical SMILES for tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid is C.Cc1ccccc1-c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cn1.Cc1ccccc1B(O)O.Cc1nc(Br)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid?
The InChIKey is UCTJAZZCLMIFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.C16H24BrN3O2.C7H9BO2.CH4/c1-17-7-5-6-8-19(17)20-10-9-18(15-23-20)16-24-11-13-25(14-12-24)21(26)27-22(2,3)4;1-12-13(5-6-14(17)18-12)11-19-7-9-20(10-8-19)15(21)22-16(2,3)4;1-6-4-2-3-5-7(6)8(9)10;/h5-10,15H,11-14,16H2,1-4H3;5-6H,7-11H2,1-4H3;2-5,9-10H,1H3;1H4.
What are the key properties of tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid?
tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid has a molecular weight of 889.79 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid is sourced from PubChem (CID 161056006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).