ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate

C31H33N3O4 — CID 90787183

About ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate

ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate (PubChem CID 90787183) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
• PubChem CID: 90787183
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1ccc(-c3ccccc3)cc1)CC2
• InChI: InChI=1S/C31H33N3O4/c1-2-38-28(35)22-34-30(37)27(21-23-9-5-3-6-10-23)32-31(34)17-19-33(20-18-31)29(36)26-15-13-25(14-16-26)24-11-7-4-8-12-24/h3-16,27,32H,2,17-22H2,1H3
• InChIKey: JBSBEIYNXKRMRQ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

The IUPAC name of ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate (CID 90787183) is ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate is CCOC(=O)CN1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1ccc(-c3ccccc3)cc1)CC2.

What is the InChIKey of ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

The InChIKey is JBSBEIYNXKRMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-2-38-28(35)22-34-30(37)27(21-23-9-5-3-6-10-23)32-31(34)17-19-33(20-18-31)29(36)26-15-13-25(14-16-26)24-11-7-4-8-12-24/h3-16,27,32H,2,17-22H2,1H3.

What are the key properties of ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate has a molecular weight of 511.62 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate is sourced from PubChem (CID 90787183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).