8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C31H35N3O — CID 25190576

IUPAC8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CC2CCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C31H35N3O/c35-30-31(34(28-17-8-3-9-18-28)24-33(30)23-25-11-10-12-25)19-21-32(22-20-31)29(26-13-4-1-5-14-26)27-15-6-2-7-16-27/h1-9,13-18,25,29H,10-12,19-24H2
InChIKeyPBWMYCSTSQYNFL-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.72
Rot. Bonds6

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

8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190576) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is 8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190576
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC Name8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CC2CCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C31H35N3O/c35-30-31(34(28-17-8-3-9-18-28)24-33(30)23-25-11-10-12-25)19-21-32(22-20-31)29(26-13-4-1-5-14-26)27-15-6-2-7-16-27/h1-9,13-18,25,29H,10-12,19-24H2
InChIKeyPBWMYCSTSQYNFL-UHFFFAOYSA-N
XLogP5.72
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190576) is 8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1N(CC2CCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2.
What is the InChIKey of 8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PBWMYCSTSQYNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O/c35-30-31(34(28-17-8-3-9-18-28)24-33(30)23-25-11-10-12-25)19-21-32(22-20-31)29(26-13-4-1-5-14-26)27-15-6-2-7-16-27/h1-9,13-18,25,29H,10-12,19-24H2.
What are the key properties of 8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 465.64 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzhydryl-3-(cyclobutylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).