8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane

C31H43FN2O5 — CID 22386653

IUPAC8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane
SMILESCC(C)COc1ccc(C[N+]2([O-])COC3(CCN(CCC4OCCCO4)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C31H43FN2O5/c1-24(2)22-38-28-10-6-26(7-11-28)21-34(35)23-39-31(29(34)20-25-4-8-27(32)9-5-25)13-16-33(17-14-31)15-12-30-36-18-3-19-37-30/h4-11,24,29-30H,3,12-23H2,1-2H3
InChIKeyYECOMRSOAZCJSP-UHFFFAOYSA-N
MW542.69 g/mol
LogP5.26
Rot. Bonds10

About 8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane

8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane (PubChem CID 22386653) has the molecular formula C31H43FN2O5 and a molecular weight of 542.69 g/mol. Its IUPAC name is 8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane
PubChem CID22386653
Molecular FormulaC31H43FN2O5
Molecular Weight542.69 g/mol
Exact Mass542.32
IUPAC Name8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane
SMILESCC(C)COc1ccc(C[N+]2([O-])COC3(CCN(CCC4OCCCO4)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C31H43FN2O5/c1-24(2)22-38-28-10-6-26(7-11-28)21-34(35)23-39-31(29(34)20-25-4-8-27(32)9-5-25)13-16-33(17-14-31)15-12-30-36-18-3-19-37-30/h4-11,24,29-30H,3,12-23H2,1-2H3
InChIKeyYECOMRSOAZCJSP-UHFFFAOYSA-N
XLogP5.26
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane?
The IUPAC name of 8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane (CID 22386653) is 8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane.
What is the SMILES notation for 8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane?
The canonical SMILES for 8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane is CC(C)COc1ccc(C[N+]2([O-])COC3(CCN(CCC4OCCCO4)CC3)C2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane?
The InChIKey is YECOMRSOAZCJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN2O5/c1-24(2)22-38-28-10-6-26(7-11-28)21-34(35)23-39-31(29(34)20-25-4-8-27(32)9-5-25)13-16-33(17-14-31)15-12-30-36-18-3-19-37-30/h4-11,24,29-30H,3,12-23H2,1-2H3.
What are the key properties of 8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane?
8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane has a molecular weight of 542.69 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1,3-dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane is sourced from PubChem (CID 22386653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).