8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one

C29H31N3O — CID 25190579

IUPAC8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC=CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIInChI=1S/C29H31N3O/c1-2-20-31-23-32(26-16-10-5-11-17-26)29(28(31)33)18-21-30(22-19-29)27(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h2-17,27H,1,18-23H2
InChIKeyPBVVKFJYSQAHNK-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.10
Rot. Bonds6

About 8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one

8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190579) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190579
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC=CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIInChI=1S/C29H31N3O/c1-2-20-31-23-32(26-16-10-5-11-17-26)29(28(31)33)18-21-30(22-19-29)27(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h2-17,27H,1,18-23H2
InChIKeyPBVVKFJYSQAHNK-UHFFFAOYSA-N
XLogP5.10
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190579) is 8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one is C=CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O.
What is the InChIKey of 8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PBVVKFJYSQAHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-2-20-31-23-32(26-16-10-5-11-17-26)29(28(31)33)18-21-30(22-19-29)27(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h2-17,27H,1,18-23H2.
What are the key properties of 8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 437.59 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzhydryl-1-phenyl-3-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).