8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C30H46N4O4S — CID 66818171

About 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66818171) has the molecular formula C30H46N4O4S and a molecular weight of 558.79 g/mol. Its IUPAC name is 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66818171
• Molecular Formula: C30H46N4O4S
• Molecular Weight: 558.79 g/mol
• Exact Mass: 558.32
• IUPAC Name: 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: CNc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(CCCCCCCCC2(C)COC2)NC3=O)c(C)c1
• InChI: InChI=1S/C30H46N4O4S/c1-23-19-25(31-4)20-24(2)26(23)12-18-39(36,37)34-16-14-30(15-17-34)28(35)32-27(33-30)11-9-7-5-6-8-10-13-29(3)21-38-22-29/h12,18-20,31H,5-11,13-17,21-22H2,1-4H3,(H,32,33,35)/b18-12+
• InChIKey: SCOCPTOSACJCJD-LDADJPATSA-N
• XLogP: 5.17
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.79
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66818171) is 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CNc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(CCCCCCCCC2(C)COC2)NC3=O)c(C)c1.

What is the InChIKey of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is SCOCPTOSACJCJD-LDADJPATSA-N. The full InChI is InChI=1S/C30H46N4O4S/c1-23-19-25(31-4)20-24(2)26(23)12-18-39(36,37)34-16-14-30(15-17-34)28(35)32-27(33-30)11-9-7-5-6-8-10-13-29(3)21-38-22-29/h12,18-20,31H,5-11,13-17,21-22H2,1-4H3,(H,32,33,35)/b18-12+.

What are the key properties of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 558.79 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66818171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).