1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea

C28H41N5O4S — CID 66818295

About 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea

1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (PubChem CID 66818295) has the molecular formula C28H41N5O4S and a molecular weight of 543.73 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
• PubChem CID: 66818295
• Molecular Formula: C28H41N5O4S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.29
• IUPAC Name: 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
• SMILES: CC(C)=C1CCC(C2=NC3(CCN(S(=O)(=O)CCc4c(C)cc(N(C)C(N)=O)cc4C)CC3)C(=O)N2)CC1
• InChI: InChI=1S/C28H41N5O4S/c1-18(2)21-6-8-22(9-7-21)25-30-26(34)28(31-25)11-13-33(14-12-28)38(36,37)15-10-24-19(3)16-23(17-20(24)4)32(5)27(29)35/h16-17,22H,6-15H2,1-5H3,(H2,29,35)(H,30,31,34)
• InChIKey: DZCRXQGAWDLYKE-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?

The IUPAC name of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (CID 66818295) is 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.

What is the SMILES notation for 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?

The canonical SMILES for 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is CC(C)=C1CCC(C2=NC3(CCN(S(=O)(=O)CCc4c(C)cc(N(C)C(N)=O)cc4C)CC3)C(=O)N2)CC1.

What is the InChIKey of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?

The InChIKey is DZCRXQGAWDLYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4S/c1-18(2)21-6-8-22(9-7-21)25-30-26(34)28(31-25)11-13-33(14-12-28)38(36,37)15-10-24-19(3)16-23(17-20(24)4)32(5)27(29)35/h16-17,22H,6-15H2,1-5H3,(H2,29,35)(H,30,31,34).

What are the key properties of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?

1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea has a molecular weight of 543.73 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is sourced from PubChem (CID 66818295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).