2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol

C23H30N4O3S — CID 53482402

IUPAC2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol
SMILESC[C@H]1C[C@]2(CCN1Cc1ccc(O)c(C3CCC3)c1)CCS(=O)(=O)N2c1cnccn1
InChIInChI=1S/C23H30N4O3S/c1-17-14-23(8-12-31(29,30)27(23)22-15-24-9-10-25-22)7-11-26(17)16-18-5-6-21(28)20(13-18)19-3-2-4-19/h5-6,9-10,13,15,17,19,28H,2-4,7-8,11-12,14,16H2,1H3/t17-,23-/m0/s1
InChIKeyGQLXVPJTODCPSI-SBUREZEXSA-N
MW442.59 g/mol
LogP3.41
Rot. Bonds4

About 2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol

2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol (PubChem CID 53482402) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol.

Molecular Properties

Compound Name2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol
PubChem CID53482402
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol
SMILESC[C@H]1C[C@]2(CCN1Cc1ccc(O)c(C3CCC3)c1)CCS(=O)(=O)N2c1cnccn1
InChIInChI=1S/C23H30N4O3S/c1-17-14-23(8-12-31(29,30)27(23)22-15-24-9-10-25-22)7-11-26(17)16-18-5-6-21(28)20(13-18)19-3-2-4-19/h5-6,9-10,13,15,17,19,28H,2-4,7-8,11-12,14,16H2,1H3/t17-,23-/m0/s1
InChIKeyGQLXVPJTODCPSI-SBUREZEXSA-N
XLogP3.41
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?
The IUPAC name of 2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol (CID 53482402) is 2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol.
What is the SMILES notation for 2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?
The canonical SMILES for 2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol is C[C@H]1C[C@]2(CCN1Cc1ccc(O)c(C3CCC3)c1)CCS(=O)(=O)N2c1cnccn1.
What is the InChIKey of 2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?
The InChIKey is GQLXVPJTODCPSI-SBUREZEXSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-17-14-23(8-12-31(29,30)27(23)22-15-24-9-10-25-22)7-11-26(17)16-18-5-6-21(28)20(13-18)19-3-2-4-19/h5-6,9-10,13,15,17,19,28H,2-4,7-8,11-12,14,16H2,1H3/t17-,23-/m0/s1.
What are the key properties of 2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?
2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol has a molecular weight of 442.59 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-[[(5R,7S)-7-methyl-2,2-dioxo-1-pyrazin-2-yl-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol is sourced from PubChem (CID 53482402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).