6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane

C28H25N5OS — CID 163296713

IUPAC6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(CN6CC7(COC7)C6)cc5)cc3-4)cc21
InChIInChI=1S/C28H25N5OS/c1-32-23-8-19(6-7-20(23)11-29-32)26-22-10-25-21(27(22)31-30-26)9-24(35-25)18-4-2-17(3-5-18)12-33-13-28(14-33)15-34-16-28/h2-9,11H,10,12-16H2,1H3,(H,30,31)
InChIKeyBYSNWKXGWDTGIA-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.10
Rot. Bonds4

About 6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane

6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 163296713) has the molecular formula C28H25N5OS and a molecular weight of 479.61 g/mol. Its IUPAC name is 6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID163296713
Molecular FormulaC28H25N5OS
Molecular Weight479.61 g/mol
Exact Mass479.18
IUPAC Name6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(CN6CC7(COC7)C6)cc5)cc3-4)cc21
InChIInChI=1S/C28H25N5OS/c1-32-23-8-19(6-7-20(23)11-29-32)26-22-10-25-21(27(22)31-30-26)9-24(35-25)18-4-2-17(3-5-18)12-33-13-28(14-33)15-34-16-28/h2-9,11H,10,12-16H2,1H3,(H,30,31)
InChIKeyBYSNWKXGWDTGIA-UHFFFAOYSA-N
XLogP5.10
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane (CID 163296713) is 6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane is Cn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(CN6CC7(COC7)C6)cc5)cc3-4)cc21.
What is the InChIKey of 6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is BYSNWKXGWDTGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5OS/c1-32-23-8-19(6-7-20(23)11-29-32)26-22-10-25-21(27(22)31-30-26)9-24(35-25)18-4-2-17(3-5-18)12-33-13-28(14-33)15-34-16-28/h2-9,11H,10,12-16H2,1H3,(H,30,31).
What are the key properties of 6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 479.61 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 163296713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).