5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine

C28H50Br2N2O4 — CID 5232185

IUPAC5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine
SMILESCOCOCC1CC(Br)CC(C2CCC(C3CCC(C4CC(Br)CC(COCOC)C4)CN3)NC2)C1
InChIInChI=1S/C28H50Br2N2O4/c1-33-17-35-15-19-7-23(11-25(29)9-19)21-3-5-27(31-13-21)28-6-4-22(14-32-28)24-8-20(10-26(30)12-24)16-36-18-34-2/h19-28,31-32H,3-18H2,1-2H3
InChIKeyNYKBIGKRKWFCFX-UHFFFAOYSA-N
MW638.53 g/mol
LogP5.32
Rot. Bonds11

About 5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine

5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine (PubChem CID 5232185) has the molecular formula C28H50Br2N2O4 and a molecular weight of 638.53 g/mol. Its IUPAC name is 5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine.

Molecular Properties

Compound Name5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine
PubChem CID5232185
Molecular FormulaC28H50Br2N2O4
Molecular Weight638.53 g/mol
Exact Mass636.21
IUPAC Name5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine
SMILESCOCOCC1CC(Br)CC(C2CCC(C3CCC(C4CC(Br)CC(COCOC)C4)CN3)NC2)C1
InChIInChI=1S/C28H50Br2N2O4/c1-33-17-35-15-19-7-23(11-25(29)9-19)21-3-5-27(31-13-21)28-6-4-22(14-32-28)24-8-20(10-26(30)12-24)16-36-18-34-2/h19-28,31-32H,3-18H2,1-2H3
InChIKeyNYKBIGKRKWFCFX-UHFFFAOYSA-N
XLogP5.32
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.53
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine?
The IUPAC name of 5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine (CID 5232185) is 5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine.
What is the SMILES notation for 5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine?
The canonical SMILES for 5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine is COCOCC1CC(Br)CC(C2CCC(C3CCC(C4CC(Br)CC(COCOC)C4)CN3)NC2)C1.
What is the InChIKey of 5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine?
The InChIKey is NYKBIGKRKWFCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50Br2N2O4/c1-33-17-35-15-19-7-23(11-25(29)9-19)21-3-5-27(31-13-21)28-6-4-22(14-32-28)24-8-20(10-26(30)12-24)16-36-18-34-2/h19-28,31-32H,3-18H2,1-2H3.
What are the key properties of 5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine?
5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine has a molecular weight of 638.53 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine is sourced from PubChem (CID 5232185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).