tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate

C41H39Br3N8O2 — CID 11125854

IUPACtert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN(Cc1ccc(-c2cccc(Br)n2)nc1)Cc1ccc(-c2cccc(Br)n2)nc1)Cc1ccc(-c2cccc(Br)n2)nc1
InChIInChI=1S/C41H39Br3N8O2/c1-41(2,3)54-40(53)27-52(26-30-15-18-33(47-23-30)36-9-6-12-39(44)50-36)20-19-51(24-28-13-16-31(45-21-28)34-7-4-10-37(42)48-34)25-29-14-17-32(46-22-29)35-8-5-11-38(43)49-35/h4-18,21-23H,19-20,24-27H2,1-3H3
InChIKeyHEUBRGSVAWEBEE-UHFFFAOYSA-N
MW915.53 g/mol
LogP9.19
Rot. Bonds14

About tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate

tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate (PubChem CID 11125854) has the molecular formula C41H39Br3N8O2 and a molecular weight of 915.53 g/mol. Its IUPAC name is tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate
PubChem CID11125854
Molecular FormulaC41H39Br3N8O2
Molecular Weight915.53 g/mol
Exact Mass912.07
IUPAC Nametert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN(Cc1ccc(-c2cccc(Br)n2)nc1)Cc1ccc(-c2cccc(Br)n2)nc1)Cc1ccc(-c2cccc(Br)n2)nc1
InChIInChI=1S/C41H39Br3N8O2/c1-41(2,3)54-40(53)27-52(26-30-15-18-33(47-23-30)36-9-6-12-39(44)50-36)20-19-51(24-28-13-16-31(45-21-28)34-7-4-10-37(42)48-34)25-29-14-17-32(46-22-29)35-8-5-11-38(43)49-35/h4-18,21-23H,19-20,24-27H2,1-3H3
InChIKeyHEUBRGSVAWEBEE-UHFFFAOYSA-N
XLogP9.19
TPSA110.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.53
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate (CID 11125854) is tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate is CC(C)(C)OC(=O)CN(CCN(Cc1ccc(-c2cccc(Br)n2)nc1)Cc1ccc(-c2cccc(Br)n2)nc1)Cc1ccc(-c2cccc(Br)n2)nc1.
What is the InChIKey of tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate?
The InChIKey is HEUBRGSVAWEBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39Br3N8O2/c1-41(2,3)54-40(53)27-52(26-30-15-18-33(47-23-30)36-9-6-12-39(44)50-36)20-19-51(24-28-13-16-31(45-21-28)34-7-4-10-37(42)48-34)25-29-14-17-32(46-22-29)35-8-5-11-38(43)49-35/h4-18,21-23H,19-20,24-27H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate?
tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate has a molecular weight of 915.53 g/mol, XLogP of 9.19, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate is sourced from PubChem (CID 11125854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).