bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol

C78H103Br2N13O11 — CID 158192183

IUPACbis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol
SMILESBrc1ccc(OCc2ccccc2)cn1.Brc1ccc(OCc2ccccc2)cn1.C.CC(C)(C)OC(=O)N1CCN(c2ccc(O)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccccc3)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Oc1ccc(N2CCNCC2)nc1
InChIInChI=1S/C21H27N3O3.C14H21N3O3.2C12H10BrNO.C9H13N3O.C9H18N2O2.CH4/c1-21(2,3)27-20(25)24-13-11-23(12-14-24)19-10-9-18(15-22-19)26-16-17-7-5-4-6-8-17;1-14(2,3)20-13(19)17-8-6-16(7-9-17)12-5-4-11(18)10-15-12;2*13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10;13-8-1-2-9(11-7-8)12-5-3-10-4-6-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h4-10,15H,11-14,16H2,1-3H3;4-5,10,18H,6-9H2,1-3H3;2*1-8H,9H2;1-2,7,10,13H,3-6H2;10H,4-7H2,1-3H3;1H4
InChIKeyFZWXPCDPQWYYJI-UHFFFAOYSA-N
MW1558.57 g/mol
LogP14.07
Rot. Bonds12

About bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol

bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol (PubChem CID 158192183) has the molecular formula C78H103Br2N13O11 and a molecular weight of 1558.57 g/mol. Its IUPAC name is bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol.

Molecular Properties

Compound Namebis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol
PubChem CID158192183
Molecular FormulaC78H103Br2N13O11
Molecular Weight1558.57 g/mol
Exact Mass1555.63
IUPAC Namebis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol
SMILESBrc1ccc(OCc2ccccc2)cn1.Brc1ccc(OCc2ccccc2)cn1.C.CC(C)(C)OC(=O)N1CCN(c2ccc(O)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccccc3)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Oc1ccc(N2CCNCC2)nc1
InChIInChI=1S/C21H27N3O3.C14H21N3O3.2C12H10BrNO.C9H13N3O.C9H18N2O2.CH4/c1-21(2,3)27-20(25)24-13-11-23(12-14-24)19-10-9-18(15-22-19)26-16-17-7-5-4-6-8-17;1-14(2,3)20-13(19)17-8-6-16(7-9-17)12-5-4-11(18)10-15-12;2*13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10;13-8-1-2-9(11-7-8)12-5-3-10-4-6-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h4-10,15H,11-14,16H2,1-3H3;4-5,10,18H,6-9H2,1-3H3;2*1-8H,9H2;1-2,7,10,13H,3-6H2;10H,4-7H2,1-3H3;1H4
InChIKeyFZWXPCDPQWYYJI-UHFFFAOYSA-N
XLogP14.07
TPSA255.00 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.57
LogP ≤ 514.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol?
The IUPAC name of bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol (CID 158192183) is bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol.
What is the SMILES notation for bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol?
The canonical SMILES for bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol is Brc1ccc(OCc2ccccc2)cn1.Brc1ccc(OCc2ccccc2)cn1.C.CC(C)(C)OC(=O)N1CCN(c2ccc(O)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccccc3)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Oc1ccc(N2CCNCC2)nc1.
What is the InChIKey of bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol?
The InChIKey is FZWXPCDPQWYYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.C14H21N3O3.2C12H10BrNO.C9H13N3O.C9H18N2O2.CH4/c1-21(2,3)27-20(25)24-13-11-23(12-14-24)19-10-9-18(15-22-19)26-16-17-7-5-4-6-8-17;1-14(2,3)20-13(19)17-8-6-16(7-9-17)12-5-4-11(18)10-15-12;2*13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10;13-8-1-2-9(11-7-8)12-5-3-10-4-6-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h4-10,15H,11-14,16H2,1-3H3;4-5,10,18H,6-9H2,1-3H3;2*1-8H,9H2;1-2,7,10,13H,3-6H2;10H,4-7H2,1-3H3;1H4.
What are the key properties of bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol?
bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol has a molecular weight of 1558.57 g/mol, XLogP of 14.07, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromo-5-phenylmethoxypyridine);tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;6-piperazin-1-ylpyridin-3-ol is sourced from PubChem (CID 158192183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).