1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea

C27H41N5O5S — CID 66818160

IUPAC1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea
SMILESCOCCCCCCCC1=NC2(CCN(S(=O)(=O)C=Cc3c(C)cc(N(C)C(N)=O)cc3C)CC2)C(=O)N1
InChIInChI=1S/C27H41N5O5S/c1-20-18-22(31(3)26(28)34)19-21(2)23(20)11-17-38(35,36)32-14-12-27(13-15-32)25(33)29-24(30-27)10-8-6-5-7-9-16-37-4/h11,17-19H,5-10,12-16H2,1-4H3,(H2,28,34)(H,29,30,33)
InChIKeyBPCALYPGKLABJO-UHFFFAOYSA-N
MW547.72 g/mol
LogP3.47
Rot. Bonds12

About 1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea

1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea (PubChem CID 66818160) has the molecular formula C27H41N5O5S and a molecular weight of 547.72 g/mol. Its IUPAC name is 1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea.

Molecular Properties

Compound Name1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea
PubChem CID66818160
Molecular FormulaC27H41N5O5S
Molecular Weight547.72 g/mol
Exact Mass547.28
IUPAC Name1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea
SMILESCOCCCCCCCC1=NC2(CCN(S(=O)(=O)C=Cc3c(C)cc(N(C)C(N)=O)cc3C)CC2)C(=O)N1
InChIInChI=1S/C27H41N5O5S/c1-20-18-22(31(3)26(28)34)19-21(2)23(20)11-17-38(35,36)32-14-12-27(13-15-32)25(33)29-24(30-27)10-8-6-5-7-9-16-37-4/h11,17-19H,5-10,12-16H2,1-4H3,(H2,28,34)(H,29,30,33)
InChIKeyBPCALYPGKLABJO-UHFFFAOYSA-N
XLogP3.47
TPSA134.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea?
The IUPAC name of 1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea (CID 66818160) is 1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea.
What is the SMILES notation for 1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea?
The canonical SMILES for 1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea is COCCCCCCCC1=NC2(CCN(S(=O)(=O)C=Cc3c(C)cc(N(C)C(N)=O)cc3C)CC2)C(=O)N1.
What is the InChIKey of 1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea?
The InChIKey is BPCALYPGKLABJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O5S/c1-20-18-22(31(3)26(28)34)19-21(2)23(20)11-17-38(35,36)32-14-12-27(13-15-32)25(33)29-24(30-27)10-8-6-5-7-9-16-37-4/h11,17-19H,5-10,12-16H2,1-4H3,(H2,28,34)(H,29,30,33).
What are the key properties of 1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea?
1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea has a molecular weight of 547.72 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea is sourced from PubChem (CID 66818160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).