[(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate

C32H44N2O7 — CID 167654802

IUPAC[(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate
SMILESCOCCOCCOC(=O)OCN1C(=O)CC[C@]12CC[C@@](CO[C@H](C)c1cc(C)cc(C)c1)(c1ccccc1)NC2
InChIInChI=1S/C32H44N2O7/c1-24-18-25(2)20-27(19-24)26(3)40-22-32(28-8-6-5-7-9-28)13-12-31(21-33-32)11-10-29(35)34(31)23-41-30(36)39-17-16-38-15-14-37-4/h5-9,18-20,26,33H,10-17,21-23H2,1-4H3/t26-,31-,32-/m1/s1
InChIKeyWYSFGFADZZBSES-RJHDZTQMSA-N
MW568.71 g/mol
LogP4.79
Rot. Bonds13

About [(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate

[(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate (PubChem CID 167654802) has the molecular formula C32H44N2O7 and a molecular weight of 568.71 g/mol. Its IUPAC name is [(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate.

Molecular Properties

Compound Name[(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate
PubChem CID167654802
Molecular FormulaC32H44N2O7
Molecular Weight568.71 g/mol
Exact Mass568.31
IUPAC Name[(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate
SMILESCOCCOCCOC(=O)OCN1C(=O)CC[C@]12CC[C@@](CO[C@H](C)c1cc(C)cc(C)c1)(c1ccccc1)NC2
InChIInChI=1S/C32H44N2O7/c1-24-18-25(2)20-27(19-24)26(3)40-22-32(28-8-6-5-7-9-28)13-12-31(21-33-32)11-10-29(35)34(31)23-41-30(36)39-17-16-38-15-14-37-4/h5-9,18-20,26,33H,10-17,21-23H2,1-4H3/t26-,31-,32-/m1/s1
InChIKeyWYSFGFADZZBSES-RJHDZTQMSA-N
XLogP4.79
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate?
The IUPAC name of [(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate (CID 167654802) is [(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate.
What is the SMILES notation for [(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate?
The canonical SMILES for [(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate is COCCOCCOC(=O)OCN1C(=O)CC[C@]12CC[C@@](CO[C@H](C)c1cc(C)cc(C)c1)(c1ccccc1)NC2.
What is the InChIKey of [(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate?
The InChIKey is WYSFGFADZZBSES-RJHDZTQMSA-N. The full InChI is InChI=1S/C32H44N2O7/c1-24-18-25(2)20-27(19-24)26(3)40-22-32(28-8-6-5-7-9-28)13-12-31(21-33-32)11-10-29(35)34(31)23-41-30(36)39-17-16-38-15-14-37-4/h5-9,18-20,26,33H,10-17,21-23H2,1-4H3/t26-,31-,32-/m1/s1.
What are the key properties of [(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate?
[(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate has a molecular weight of 568.71 g/mol, XLogP of 4.79, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S)-8-[[(1R)-1-(3,5-dimethylphenyl)ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-1-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate is sourced from PubChem (CID 167654802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).