2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol

C23H28N4O3S — CID 67451833

IUPAC2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol
SMILESCc1cncc(N2[C@]3(C=CS2(=O)=O)CCN(Cc2ccc(O)c(C4CC4)c2)[C@@H](C)C3)n1
InChIInChI=1S/C23H28N4O3S/c1-16-13-24-14-22(25-16)27-23(8-10-31(27,29)30)7-9-26(17(2)12-23)15-18-3-6-21(28)20(11-18)19-4-5-19/h3,6,8,10-11,13-14,17,19,28H,4-5,7,9,12,15H2,1-2H3/t17-,23-/m0/s1
InChIKeyIFXPMEZFQYGDMS-SBUREZEXSA-N
MW440.57 g/mol
LogP3.45
Rot. Bonds4

About 2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol

2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol (PubChem CID 67451833) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol.

Molecular Properties

Compound Name2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol
PubChem CID67451833
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol
SMILESCc1cncc(N2[C@]3(C=CS2(=O)=O)CCN(Cc2ccc(O)c(C4CC4)c2)[C@@H](C)C3)n1
InChIInChI=1S/C23H28N4O3S/c1-16-13-24-14-22(25-16)27-23(8-10-31(27,29)30)7-9-26(17(2)12-23)15-18-3-6-21(28)20(11-18)19-4-5-19/h3,6,8,10-11,13-14,17,19,28H,4-5,7,9,12,15H2,1-2H3/t17-,23-/m0/s1
InChIKeyIFXPMEZFQYGDMS-SBUREZEXSA-N
XLogP3.45
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
The IUPAC name of 2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol (CID 67451833) is 2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol.
What is the SMILES notation for 2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
The canonical SMILES for 2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol is Cc1cncc(N2[C@]3(C=CS2(=O)=O)CCN(Cc2ccc(O)c(C4CC4)c2)[C@@H](C)C3)n1.
What is the InChIKey of 2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
The InChIKey is IFXPMEZFQYGDMS-SBUREZEXSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-16-13-24-14-22(25-16)27-23(8-10-31(27,29)30)7-9-26(17(2)12-23)15-18-3-6-21(28)20(11-18)19-4-5-19/h3,6,8,10-11,13-14,17,19,28H,4-5,7,9,12,15H2,1-2H3/t17-,23-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol has a molecular weight of 440.57 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol is sourced from PubChem (CID 67451833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).