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

C36H46N4O5 — CID 53316751

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

ethyl 1-[2-[8-(4-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate (PubChem CID 53316751) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is ethyl 1-[2-[8-(4-cyclohexylbenzoyl)-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-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate
• PubChem CID: 53316751
• Molecular Formula: C36H46N4O5
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.35
• IUPAC Name: ethyl 1-[2-[8-(4-cyclohexylbenzoyl)-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(C5CCCCC5)cc4)CC3)C2=O)C1
• InChI: InChI=1S/C36H46N4O5/c1-2-45-34(43)30-12-9-21-38(24-30)32(41)25-39-26-40(31-13-7-4-8-14-31)36(35(39)44)19-22-37(23-20-36)33(42)29-17-15-28(16-18-29)27-10-5-3-6-11-27/h4,7-8,13-18,27,30H,2-3,5-6,9-12,19-26H2,1H3
• InChIKey: GANJLGKIOLJNLS-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 90.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[8-(4-cyclohexylbenzoyl)-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-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate (CID 53316751) is ethyl 1-[2-[8-(4-cyclohexylbenzoyl)-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-cyclohexylbenzoyl)-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-cyclohexylbenzoyl)-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(C5CCCCC5)cc4)CC3)C2=O)C1.

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

The InChIKey is GANJLGKIOLJNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O5/c1-2-45-34(43)30-12-9-21-38(24-30)32(41)25-39-26-40(31-13-7-4-8-14-31)36(35(39)44)19-22-37(23-20-36)33(42)29-17-15-28(16-18-29)27-10-5-3-6-11-27/h4,7-8,13-18,27,30H,2-3,5-6,9-12,19-26H2,1H3.

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

ethyl 1-[2-[8-(4-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 614.79 g/mol, XLogP of 4.82, 7 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-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 53316751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).