4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine

C28H36N8O3S — CID 90067977

IUPAC4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
SMILESCS(=O)(=O)N1CCC2(CCN(Cc3cn4cc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4n3)CC2)CC1
InChIInChI=1S/C28H36N8O3S/c1-40(37,38)36-11-7-28(8-12-36)5-9-33(10-6-28)18-21-19-35-20-25(22-3-2-4-24-23(22)17-29-32-24)31-27(26(35)30-21)34-13-15-39-16-14-34/h2-4,17,19-20H,5-16,18H2,1H3,(H,29,32)
InChIKeyOLXAQODEQFOPMF-UHFFFAOYSA-N
MW564.72 g/mol
LogP2.75
Rot. Bonds5

About 4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine

4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine (PubChem CID 90067977) has the molecular formula C28H36N8O3S and a molecular weight of 564.72 g/mol. Its IUPAC name is 4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine.

Molecular Properties

Compound Name4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
PubChem CID90067977
Molecular FormulaC28H36N8O3S
Molecular Weight564.72 g/mol
Exact Mass564.26
IUPAC Name4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
SMILESCS(=O)(=O)N1CCC2(CCN(Cc3cn4cc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4n3)CC2)CC1
InChIInChI=1S/C28H36N8O3S/c1-40(37,38)36-11-7-28(8-12-36)5-9-33(10-6-28)18-21-19-35-20-25(22-3-2-4-24-23(22)17-29-32-24)31-27(26(35)30-21)34-13-15-39-16-14-34/h2-4,17,19-20H,5-16,18H2,1H3,(H,29,32)
InChIKeyOLXAQODEQFOPMF-UHFFFAOYSA-N
XLogP2.75
TPSA111.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.72
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine?
The IUPAC name of 4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine (CID 90067977) is 4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine.
What is the SMILES notation for 4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine?
The canonical SMILES for 4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine is CS(=O)(=O)N1CCC2(CCN(Cc3cn4cc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4n3)CC2)CC1.
What is the InChIKey of 4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine?
The InChIKey is OLXAQODEQFOPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3S/c1-40(37,38)36-11-7-28(8-12-36)5-9-33(10-6-28)18-21-19-35-20-25(22-3-2-4-24-23(22)17-29-32-24)31-27(26(35)30-21)34-13-15-39-16-14-34/h2-4,17,19-20H,5-16,18H2,1H3,(H,29,32).
What are the key properties of 4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine?
4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine has a molecular weight of 564.72 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-indazol-4-yl)-2-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine is sourced from PubChem (CID 90067977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).