3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C26H28BrN3O — CID 90812281

IUPAC3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CCBr)CN(c2ccccc2)C12CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C26H28BrN3O/c27-15-18-29-20-30(23-10-2-1-3-11-23)26(25(29)31)13-16-28(17-14-26)19-22-9-6-8-21-7-4-5-12-24(21)22/h1-12H,13-20H2
InChIKeyUSKDNXIWXOTKPZ-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.88
Rot. Bonds5

About 3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 90812281) has the molecular formula C26H28BrN3O and a molecular weight of 478.43 g/mol. Its IUPAC name is 3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID90812281
Molecular FormulaC26H28BrN3O
Molecular Weight478.43 g/mol
Exact Mass477.14
IUPAC Name3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CCBr)CN(c2ccccc2)C12CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C26H28BrN3O/c27-15-18-29-20-30(23-10-2-1-3-11-23)26(25(29)31)13-16-28(17-14-26)19-22-9-6-8-21-7-4-5-12-24(21)22/h1-12H,13-20H2
InChIKeyUSKDNXIWXOTKPZ-UHFFFAOYSA-N
XLogP4.88
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 54094982
3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10148092
2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
CID 118432198
N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 10166383
N-[3-[bis(3-aminopropyl)amino]propyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 10123906
N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 70246387
N-[(1S,3S)-3-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 142064016
5-(diaminomethylideneamino)-2-[[2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]pentanoic acid
CID 70251500
N-(2-aminocyclohexyl)-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 10123163
methyl 2-[8-[(4-methoxynaphthalen-1-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
CID 70246540
3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 142872083
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 90812281) is 3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1N(CCBr)CN(c2ccccc2)C12CCN(Cc1cccc3ccccc13)CC2.
What is the InChIKey of 3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is USKDNXIWXOTKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O/c27-15-18-29-20-30(23-10-2-1-3-11-23)26(25(29)31)13-16-28(17-14-26)19-22-9-6-8-21-7-4-5-12-24(21)22/h1-12H,13-20H2.
What are the key properties of 3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 478.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 90812281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).