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

C27H28N4O4 — CID 46215965

IUPAC8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(Cc1cccc(COc3ccc([N+](=O)[O-])cc3)c1)CC2
InChIInChI=1S/C27H28N4O4/c32-26-27(30(20-28-26)23-7-2-1-3-8-23)13-15-29(16-14-27)18-21-5-4-6-22(17-21)19-35-25-11-9-24(10-12-25)31(33)34/h1-12,17H,13-16,18-20H2,(H,28,32)
InChIKeyAGSINEABCLNZQC-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.10
Rot. Bonds7

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

8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 46215965) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID46215965
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(Cc1cccc(COc3ccc([N+](=O)[O-])cc3)c1)CC2
InChIInChI=1S/C27H28N4O4/c32-26-27(30(20-28-26)23-7-2-1-3-8-23)13-15-29(16-14-27)18-21-5-4-6-22(17-21)19-35-25-11-9-24(10-12-25)31(33)34/h1-12,17H,13-16,18-20H2,(H,28,32)
InChIKeyAGSINEABCLNZQC-UHFFFAOYSA-N
XLogP4.10
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 46215965) is 8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(Cc1cccc(COc3ccc([N+](=O)[O-])cc3)c1)CC2.
What is the InChIKey of 8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is AGSINEABCLNZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c32-26-27(30(20-28-26)23-7-2-1-3-8-23)13-15-29(16-14-27)18-21-5-4-6-22(17-21)19-35-25-11-9-24(10-12-25)31(33)34/h1-12,17H,13-16,18-20H2,(H,28,32).
What are the key properties of 8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 472.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[(4-nitrophenoxy)methyl]phenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 46215965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).