3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one

C26H30N6O3S — CID 135485177

IUPAC3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(CCC(=O)N2CCC3(CCN(C(=O)c4ccccc4-n4cccc4)CC3)C2)c(=O)[nH]1
InChIInChI=1S/C26H30N6O3S/c1-36-25-27-23(34)20(28-29-25)8-9-22(33)32-17-12-26(18-32)10-15-31(16-11-26)24(35)19-6-2-3-7-21(19)30-13-4-5-14-30/h2-7,13-14H,8-12,15-18H2,1H3,(H,27,29,34)
InChIKeyXBGTZPBQOMWCIX-UHFFFAOYSA-N
MW506.63 g/mol
LogP2.77
Rot. Bonds6

About 3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one

3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one (PubChem CID 135485177) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one
PubChem CID135485177
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(CCC(=O)N2CCC3(CCN(C(=O)c4ccccc4-n4cccc4)CC3)C2)c(=O)[nH]1
InChIInChI=1S/C26H30N6O3S/c1-36-25-27-23(34)20(28-29-25)8-9-22(33)32-17-12-26(18-32)10-15-31(16-11-26)24(35)19-6-2-3-7-21(19)30-13-4-5-14-30/h2-7,13-14H,8-12,15-18H2,1H3,(H,27,29,34)
InChIKeyXBGTZPBQOMWCIX-UHFFFAOYSA-N
XLogP2.77
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one (CID 135485177) is 3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one is CSc1nnc(CCC(=O)N2CCC3(CCN(C(=O)c4ccccc4-n4cccc4)CC3)C2)c(=O)[nH]1.
What is the InChIKey of 3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one?
The InChIKey is XBGTZPBQOMWCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-36-25-27-23(34)20(28-29-25)8-9-22(33)32-17-12-26(18-32)10-15-31(16-11-26)24(35)19-6-2-3-7-21(19)30-13-4-5-14-30/h2-7,13-14H,8-12,15-18H2,1H3,(H,27,29,34).
What are the key properties of 3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one?
3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one has a molecular weight of 506.63 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135485177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).