methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate

C24H30N2O5S — CID 3861889

About methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate

methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate (PubChem CID 3861889) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 3861889
• Molecular Formula: C24H30N2O5S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.19
• IUPAC Name: methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
• SMILES: COC(=O)C1CC=CCC1C(=O)N1CCC2(CCN(C(=O)c3ccc(C(C)=O)s3)CC2)C1
• InChI: InChI=1S/C24H30N2O5S/c1-16(27)19-7-8-20(32-19)22(29)25-12-9-24(10-13-25)11-14-26(15-24)21(28)17-5-3-4-6-18(17)23(30)31-2/h3-4,7-8,17-18H,5-6,9-15H2,1-2H3
• InChIKey: OSLNXOHAZFNMLR-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate (CID 3861889) is methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=CCC1C(=O)N1CCC2(CCN(C(=O)c3ccc(C(C)=O)s3)CC2)C1.

What is the InChIKey of methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?

The InChIKey is OSLNXOHAZFNMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-16(27)19-7-8-20(32-19)22(29)25-12-9-24(10-13-25)11-14-26(15-24)21(28)17-5-3-4-6-18(17)23(30)31-2/h3-4,7-8,17-18H,5-6,9-15H2,1-2H3.

What are the key properties of methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?

methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3861889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).