tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate

C37H42Br2N6O2 — CID 162531777

IUPACtert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2cc(-c3ccnc([C@@H]4CCC[C@H](c5cccc(Br)n5)N4)c3C)cc(Br)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C37H42Br2N6O2/c1-22-10-9-18-40-34(22)31-15-8-14-30(45(31)36(46)47-37(3,4)5)29-20-24(21-33(39)44-29)25-17-19-41-35(23(25)2)28-13-6-11-26(42-28)27-12-7-16-32(38)43-27/h7,9-10,12,16-21,26,28,30-31,42H,6,8,11,13-15H2,1-5H3/t26-,28+,30-,31+/m1/s1
InChIKeyPGIABBZZRLGWAD-DNXYURMGSA-N
MW762.59 g/mol
LogP9.83
Rot. Bonds5

About tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate

tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate (PubChem CID 162531777) has the molecular formula C37H42Br2N6O2 and a molecular weight of 762.59 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
PubChem CID162531777
Molecular FormulaC37H42Br2N6O2
Molecular Weight762.59 g/mol
Exact Mass760.17
IUPAC Nametert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2cc(-c3ccnc([C@@H]4CCC[C@H](c5cccc(Br)n5)N4)c3C)cc(Br)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C37H42Br2N6O2/c1-22-10-9-18-40-34(22)31-15-8-14-30(45(31)36(46)47-37(3,4)5)29-20-24(21-33(39)44-29)25-17-19-41-35(23(25)2)28-13-6-11-26(42-28)27-12-7-16-32(38)43-27/h7,9-10,12,16-21,26,28,30-31,42H,6,8,11,13-15H2,1-5H3/t26-,28+,30-,31+/m1/s1
InChIKeyPGIABBZZRLGWAD-DNXYURMGSA-N
XLogP9.83
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.59
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate (CID 162531777) is tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate is Cc1cccnc1[C@@H]1CCC[C@H](c2cc(-c3ccnc([C@@H]4CCC[C@H](c5cccc(Br)n5)N4)c3C)cc(Br)n2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
The InChIKey is PGIABBZZRLGWAD-DNXYURMGSA-N. The full InChI is InChI=1S/C37H42Br2N6O2/c1-22-10-9-18-40-34(22)31-15-8-14-30(45(31)36(46)47-37(3,4)5)29-20-24(21-33(39)44-29)25-17-19-41-35(23(25)2)28-13-6-11-26(42-28)27-12-7-16-32(38)43-27/h7,9-10,12,16-21,26,28,30-31,42H,6,8,11,13-15H2,1-5H3/t26-,28+,30-,31+/m1/s1.
What are the key properties of tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate?
tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate has a molecular weight of 762.59 g/mol, XLogP of 9.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2-[6-bromo-4-[2-[(2S,6R)-6-(6-bromo-2-pyridinyl)piperidin-2-yl]-3-methyl-4-pyridinyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 162531777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).