[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate

C31H42Cl2N2O3 — CID 175025408

IUPAC[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OC1C(Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC12CCNCC2
InChIInChI=1S/C31H42Cl2N2O3/c1-3-5-6-7-9-20(4-2)30(36)37-29-22(19-31(29)14-16-34-17-15-31)18-23-27(35-38-28(23)21-12-13-21)26-24(32)10-8-11-25(26)33/h8,10-11,20-22,29,34H,3-7,9,12-19H2,1-2H3
InChIKeyIWTMWGZVDAYLFU-UHFFFAOYSA-N
MW561.59 g/mol
LogP8.37
Rot. Bonds12

About [2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate

[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate (PubChem CID 175025408) has the molecular formula C31H42Cl2N2O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is [2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate.

Molecular Properties

Compound Name[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate
PubChem CID175025408
Molecular FormulaC31H42Cl2N2O3
Molecular Weight561.59 g/mol
Exact Mass560.26
IUPAC Name[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OC1C(Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC12CCNCC2
InChIInChI=1S/C31H42Cl2N2O3/c1-3-5-6-7-9-20(4-2)30(36)37-29-22(19-31(29)14-16-34-17-15-31)18-23-27(35-38-28(23)21-12-13-21)26-24(32)10-8-11-25(26)33/h8,10-11,20-22,29,34H,3-7,9,12-19H2,1-2H3
InChIKeyIWTMWGZVDAYLFU-UHFFFAOYSA-N
XLogP8.37
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
The IUPAC name of [2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate (CID 175025408) is [2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate.
What is the SMILES notation for [2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
The canonical SMILES for [2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate is CCCCCCC(CC)C(=O)OC1C(Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC12CCNCC2.
What is the InChIKey of [2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
The InChIKey is IWTMWGZVDAYLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl2N2O3/c1-3-5-6-7-9-20(4-2)30(36)37-29-22(19-31(29)14-16-34-17-15-31)18-23-27(35-38-28(23)21-12-13-21)26-24(32)10-8-11-25(26)33/h8,10-11,20-22,29,34H,3-7,9,12-19H2,1-2H3.
What are the key properties of [2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate has a molecular weight of 561.59 g/mol, XLogP of 8.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate is sourced from PubChem (CID 175025408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).