(3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C27H27N3O4 — CID 11048769

IUPAC(3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1cccc(Oc2ccccc2)c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C27H27N3O4/c31-25-27(30(20-28-25)22-9-3-1-4-10-22)14-16-29(17-15-27)26(32)33-19-21-8-7-13-24(18-21)34-23-11-5-2-6-12-23/h1-13,18H,14-17,19-20H2,(H,28,31)
InChIKeyGXLMYIVPJMIMFS-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.54
Rot. Bonds5

About (3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

(3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 11048769) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID11048769
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1cccc(Oc2ccccc2)c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C27H27N3O4/c31-25-27(30(20-28-25)22-9-3-1-4-10-22)14-16-29(17-15-27)26(32)33-19-21-8-7-13-24(18-21)34-23-11-5-2-6-12-23/h1-13,18H,14-17,19-20H2,(H,28,31)
InChIKeyGXLMYIVPJMIMFS-UHFFFAOYSA-N
XLogP4.54
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 11048769) is (3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is O=C(OCc1cccc(Oc2ccccc2)c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of (3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is GXLMYIVPJMIMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c31-25-27(30(20-28-25)22-9-3-1-4-10-22)14-16-29(17-15-27)26(32)33-19-21-8-7-13-24(18-21)34-23-11-5-2-6-12-23/h1-13,18H,14-17,19-20H2,(H,28,31).
What are the key properties of (3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
(3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 11048769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).