1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone

C25H32N2O2 — CID 3234683

IUPAC1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C25H32N2O2/c1-29-20-23(28)26-16-12-25(13-17-26)14-18-27(19-15-25)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,24H,12-20H2,1H3
InChIKeyPJYOJPYRQHDAEW-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.13
Rot. Bonds5

About 1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone

1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone (PubChem CID 3234683) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
PubChem CID3234683
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C25H32N2O2/c1-29-20-23(28)26-16-12-25(13-17-26)14-18-27(19-15-25)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,24H,12-20H2,1H3
InChIKeyPJYOJPYRQHDAEW-UHFFFAOYSA-N
XLogP4.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone?
The IUPAC name of 1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone (CID 3234683) is 1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone?
The canonical SMILES for 1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone is COCC(=O)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2.
What is the InChIKey of 1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone?
The InChIKey is PJYOJPYRQHDAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-29-20-23(28)26-16-12-25(13-17-26)14-18-27(19-15-25)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,24H,12-20H2,1H3.
What are the key properties of 1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone?
1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone has a molecular weight of 392.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone is sourced from PubChem (CID 3234683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).