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

C30H35N3O — CID 25190574

IUPAC8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIInChI=1S/C30H35N3O/c1-2-3-21-32-24-33(27-17-11-6-12-18-27)30(29(32)34)19-22-31(23-20-30)28(25-13-7-4-8-14-25)26-15-9-5-10-16-26/h4-18,28H,2-3,19-24H2,1H3
InChIKeyVFEHYWWZSNCIAC-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.72
Rot. Bonds7

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

8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190574) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190574
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIInChI=1S/C30H35N3O/c1-2-3-21-32-24-33(27-17-11-6-12-18-27)30(29(32)34)19-22-31(23-20-30)28(25-13-7-4-8-14-25)26-15-9-5-10-16-26/h4-18,28H,2-3,19-24H2,1H3
InChIKeyVFEHYWWZSNCIAC-UHFFFAOYSA-N
XLogP5.72
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
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-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190574) is 8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O.
What is the InChIKey of 8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is VFEHYWWZSNCIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O/c1-2-3-21-32-24-33(27-17-11-6-12-18-27)30(29(32)34)19-22-31(23-20-30)28(25-13-7-4-8-14-25)26-15-9-5-10-16-26/h4-18,28H,2-3,19-24H2,1H3.
What are the key properties of 8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 453.63 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzhydryl-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).