1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C28H29N3O — CID 10137134

IUPAC1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2
InChIInChI=1S/C28H29N3O/c32-27-28(31(20-29-27)23-10-2-1-3-11-23)16-18-30(19-17-28)26-24-12-6-4-8-21(24)14-15-22-9-5-7-13-25(22)26/h1-13,26H,14-20H2,(H,29,32)
InChIKeyCYUOYAHXHKYGLA-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.30
Rot. Bonds2

About 1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one

1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10137134) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10137134
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2
InChIInChI=1S/C28H29N3O/c32-27-28(31(20-29-27)23-10-2-1-3-11-23)16-18-30(19-17-28)26-24-12-6-4-8-21(24)14-15-22-9-5-7-13-25(22)26/h1-13,26H,14-20H2,(H,29,32)
InChIKeyCYUOYAHXHKYGLA-UHFFFAOYSA-N
XLogP4.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 10137134) is 1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2.
What is the InChIKey of 1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is CYUOYAHXHKYGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c32-27-28(31(20-29-27)23-10-2-1-3-11-23)16-18-30(19-17-28)26-24-12-6-4-8-21(24)14-15-22-9-5-7-13-25(22)26/h1-13,26H,14-20H2,(H,29,32).
What are the key properties of 1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 423.56 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10137134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).