4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one

C23H30N6O2S — CID 138585230

IUPAC4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one
SMILESCN1C(=O)C(C)(C)c2c(Sc3ncc(N4CCC5(CC4)COCC5N)nc3N)cccc21
InChIInChI=1S/C23H30N6O2S/c1-22(2)18-14(28(3)21(22)30)5-4-6-15(18)32-20-19(25)27-17(11-26-20)29-9-7-23(8-10-29)13-31-12-16(23)24/h4-6,11,16H,7-10,12-13,24H2,1-3H3,(H2,25,27)
InChIKeySBSUTXATFQXWKC-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.41
Rot. Bonds3

About 4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one

4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one (PubChem CID 138585230) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one.

Molecular Properties

Compound Name4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one
PubChem CID138585230
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one
SMILESCN1C(=O)C(C)(C)c2c(Sc3ncc(N4CCC5(CC4)COCC5N)nc3N)cccc21
InChIInChI=1S/C23H30N6O2S/c1-22(2)18-14(28(3)21(22)30)5-4-6-15(18)32-20-19(25)27-17(11-26-20)29-9-7-23(8-10-29)13-31-12-16(23)24/h4-6,11,16H,7-10,12-13,24H2,1-3H3,(H2,25,27)
InChIKeySBSUTXATFQXWKC-UHFFFAOYSA-N
XLogP2.41
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one?
The IUPAC name of 4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one (CID 138585230) is 4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one.
What is the SMILES notation for 4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one?
The canonical SMILES for 4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one is CN1C(=O)C(C)(C)c2c(Sc3ncc(N4CCC5(CC4)COCC5N)nc3N)cccc21.
What is the InChIKey of 4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one?
The InChIKey is SBSUTXATFQXWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-22(2)18-14(28(3)21(22)30)5-4-6-15(18)32-20-19(25)27-17(11-26-20)29-9-7-23(8-10-29)13-31-12-16(23)24/h4-6,11,16H,7-10,12-13,24H2,1-3H3,(H2,25,27).
What are the key properties of 4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one?
4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one has a molecular weight of 454.60 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1,3,3-trimethylindol-2-one is sourced from PubChem (CID 138585230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).