ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate

C34H44N4O5 — CID 53323351

About ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate (PubChem CID 53323351) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate
• PubChem CID: 53323351
• Molecular Formula: C34H44N4O5
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.33
• IUPAC Name: ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)C1
• InChI: InChI=1S/C34H44N4O5/c1-5-43-31(41)26-10-9-19-36(22-26)29(39)23-37-24-38(28-11-7-6-8-12-28)34(32(37)42)17-20-35(21-18-34)30(40)25-13-15-27(16-14-25)33(2,3)4/h6-8,11-16,26H,5,9-10,17-24H2,1-4H3
• InChIKey: UOSZUYQZZPFRAK-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 90.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate (CID 53323351) is ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)C1.

What is the InChIKey of ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate?

The InChIKey is UOSZUYQZZPFRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-5-43-31(41)26-10-9-19-36(22-26)29(39)23-37-24-38(28-11-7-6-8-12-28)34(32(37)42)17-20-35(21-18-34)30(40)25-13-15-27(16-14-25)33(2,3)4/h6-8,11-16,26H,5,9-10,17-24H2,1-4H3.

What are the key properties of ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate?

ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 588.75 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 53323351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).