2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol

C24H34N4O3S — CID 67451645

About 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol

2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol (PubChem CID 67451645) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol.

Molecular Properties

• Compound Name: 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol
• PubChem CID: 67451645
• Molecular Formula: C24H34N4O3S
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.24
• IUPAC Name: 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol
• SMILES: Cc1cncc(N2[C@@]3(CCN(Cc4ccc(O)c(C5CCC5)c4)[C@@H](C)C3)CCS2(O)O)n1
• InChI: InChI=1S/C24H34N4O3S/c1-17-14-25-15-23(26-17)28-24(9-11-32(28,30)31)8-10-27(18(2)13-24)16-19-6-7-22(29)21(12-19)20-4-3-5-20/h6-7,12,14-15,18,20,29-31H,3-5,8-11,13,16H2,1-2H3/t18-,24-/m0/s1
• InChIKey: WZZZCVTUHXLTMM-UUOWRZLLSA-N
• XLogP: 5.06
• TPSA: 92.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?

The IUPAC name of 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol (CID 67451645) is 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol.

What is the SMILES notation for 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?

The canonical SMILES for 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol is Cc1cncc(N2[C@@]3(CCN(Cc4ccc(O)c(C5CCC5)c4)[C@@H](C)C3)CCS2(O)O)n1.

What is the InChIKey of 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?

The InChIKey is WZZZCVTUHXLTMM-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-17-14-25-15-23(26-17)28-24(9-11-32(28,30)31)8-10-27(18(2)13-24)16-19-6-7-22(29)21(12-19)20-4-3-5-20/h6-7,12,14-15,18,20,29-31H,3-5,8-11,13,16H2,1-2H3/t18-,24-/m0/s1.

What are the key properties of 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?

2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol has a molecular weight of 458.63 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclobutyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol is sourced from PubChem (CID 67451645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).