8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H31N3O — CID 25190572

IUPAC8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIInChI=1S/C28H31N3O/c1-2-29-22-31(25-16-10-5-11-17-25)28(27(29)32)18-20-30(21-19-28)26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26H,2,18-22H2,1H3
InChIKeyAJCMEBINTIHGEB-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.94
Rot. Bonds5

About 8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190572) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190572
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIInChI=1S/C28H31N3O/c1-2-29-22-31(25-16-10-5-11-17-25)28(27(29)32)18-20-30(21-19-28)26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26H,2,18-22H2,1H3
InChIKeyAJCMEBINTIHGEB-UHFFFAOYSA-N
XLogP4.94
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Fluspirilene
CID 3396
N-Methylspiroperidol
CID 119146
ND1251
CID 9844019
1,3,8-Triazaspiro(4.5)decan-4-one, 8-(4-(p-fluorophenyl)butyl)-1-phenyl-
CID 120580
8-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10763594
R-6890 (spirochlorphine)
CID 14783734
8-(4,4-Dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1-phenyl-3-[2-(propylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190615
8-(4,4-Dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1-phenyl-3-[2-(prop-2-en-1-ylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190616
8-(4,4-Dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-{2-[(2-methylpropyl)amino]ethyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190619
3-[2-(Butylamino)ethyl]-8-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190622
8-(4,4-Dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-{2-[(3-methylbutyl)amino]ethyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190623
8-[Bis(2-chlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 9806799

Frequently Asked Questions

What is the IUPAC name of 8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190572) is 8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O.
What is the InChIKey of 8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is AJCMEBINTIHGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-2-29-22-31(25-16-10-5-11-17-25)28(27(29)32)18-20-30(21-19-28)26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26H,2,18-22H2,1H3.
What are the key properties of 8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 425.58 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzhydryl-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).