1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one

C29H31N3O2 — CID 126663041

IUPAC1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC=C(OCc1ccccc1)c1cccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)c1
InChIInChI=1S/C29H31N3O2/c1-23(34-21-24-9-4-2-5-10-24)26-12-8-11-25(19-26)20-31-22-32(27-13-6-3-7-14-27)29(28(31)33)15-17-30-18-16-29/h2-14,19,30H,1,15-18,20-22H2
InChIKeyGRVGBYSJZKEURJ-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.80
Rot. Bonds7

About 1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one

1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 126663041) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID126663041
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC=C(OCc1ccccc1)c1cccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)c1
InChIInChI=1S/C29H31N3O2/c1-23(34-21-24-9-4-2-5-10-24)26-12-8-11-25(19-26)20-31-22-32(27-13-6-3-7-14-27)29(28(31)33)15-17-30-18-16-29/h2-14,19,30H,1,15-18,20-22H2
InChIKeyGRVGBYSJZKEURJ-UHFFFAOYSA-N
XLogP4.80
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 126663041) is 1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one is C=C(OCc1ccccc1)c1cccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)c1.
What is the InChIKey of 1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is GRVGBYSJZKEURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-23(34-21-24-9-4-2-5-10-24)26-12-8-11-25(19-26)20-31-22-32(27-13-6-3-7-14-27)29(28(31)33)15-17-30-18-16-29/h2-14,19,30H,1,15-18,20-22H2.
What are the key properties of 1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 453.59 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 126663041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).