tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

C59H87BrN14O12 — CID 161216234

IUPACtert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCC(C)(C)OC(=O)N1CCNCC1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.CNC(=O)c1ccc(N2CCNCC2)cn1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C16H24N4O3.C16H23N3O4.C11H16N4O.C9H18N2O2.C7H6BrNO2/c1-16(2,3)23-15(22)20-9-7-19(8-10-20)12-5-6-13(18-11-12)14(21)17-4;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-12-11(16)10-3-2-9(8-14-10)15-6-4-13-5-7-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-7(10)6-3-2-5(8)4-9-6/h5-6,11H,7-10H2,1-4H3,(H,17,21);5-6,11H,7-10H2,1-4H3;2-3,8,13H,4-7H2,1H3,(H,12,16);10H,4-7H2,1-3H3;2-4H,1H3
InChIKeyUWXCBWPTVZFFJE-UHFFFAOYSA-N
MW1264.33 g/mol
LogP5.73
Rot. Bonds7

About tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (PubChem CID 161216234) has the molecular formula C59H87BrN14O12 and a molecular weight of 1264.33 g/mol. Its IUPAC name is tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
PubChem CID161216234
Molecular FormulaC59H87BrN14O12
Molecular Weight1264.33 g/mol
Exact Mass1262.58
IUPAC Nametert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCC(C)(C)OC(=O)N1CCNCC1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.CNC(=O)c1ccc(N2CCNCC2)cn1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C16H24N4O3.C16H23N3O4.C11H16N4O.C9H18N2O2.C7H6BrNO2/c1-16(2,3)23-15(22)20-9-7-19(8-10-20)12-5-6-13(18-11-12)14(21)17-4;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-12-11(16)10-3-2-9(8-14-10)15-6-4-13-5-7-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-7(10)6-3-2-5(8)4-9-6/h5-6,11H,7-10H2,1-4H3,(H,17,21);5-6,11H,7-10H2,1-4H3;2-3,8,13H,4-7H2,1H3,(H,12,16);10H,4-7H2,1-3H3;2-4H,1H3
InChIKeyUWXCBWPTVZFFJE-UHFFFAOYSA-N
XLogP5.73
TPSA284.76 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.33
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide with MolForge

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Related Compounds

sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
CID 158722630
Methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride
CID 146627017
methyl 5-[(3S)-3-aminopiperidin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-3-[(2-methyl-4-pyridinyl)methylamino]piperidin-1-yl]pyridine-2-carboxylate
CID 156473701
diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate
CID 157163625
Tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2-dimethylpropyl)-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetate;hexakis(carbon dioxide);methyl 6-(chloromethyl)pyridine-2-carboxylate;2-[3-methyl-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid;9-[(6-methyl-2-pyridinyl)methyl]-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3-[(6-methyl-2-pyridinyl)methyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione
CID 157300275
2-(2-Amino-5-phenylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 157473886
3-(bromomethyl)-7-ethyl-5H-quinolin-6-one;tert-butyl 4-[6-(ethylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-ethyl-5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;N-ethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 157725322
Tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate
CID 157887244
2-hydroxy-1-[5-(N-phenylanilino)-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(N-phenylanilino)pyridine-2-carboxylate;N-phenylaniline
CID 157928807
4-aminocyclohexane-1,3-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158037620
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
CID 158250187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The IUPAC name of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (CID 161216234) is tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.
What is the SMILES notation for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The canonical SMILES for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is CC(C)(C)OC(=O)N1CCNCC1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.CNC(=O)c1ccc(N2CCNCC2)cn1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The InChIKey is UWXCBWPTVZFFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.C16H23N3O4.C11H16N4O.C9H18N2O2.C7H6BrNO2/c1-16(2,3)23-15(22)20-9-7-19(8-10-20)12-5-6-13(18-11-12)14(21)17-4;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-12-11(16)10-3-2-9(8-14-10)15-6-4-13-5-7-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-7(10)6-3-2-5(8)4-9-6/h5-6,11H,7-10H2,1-4H3,(H,17,21);5-6,11H,7-10H2,1-4H3;2-3,8,13H,4-7H2,1H3,(H,12,16);10H,4-7H2,1-3H3;2-4H,1H3.
What are the key properties of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide has a molecular weight of 1264.33 g/mol, XLogP of 5.73, 7 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 161216234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).