2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

C26H26N8O3S — CID 167138793

IUPAC2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
SMILESO=C(CN1CCCC12CCC2)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnc4n3CCOC4)sc12
InChIInChI=1S/C26H26N8O3S/c35-20(13-32-6-2-5-26(32)3-1-4-26)29-15-9-16-22(28-10-15)23-21(24(36)30-16)25-34(31-23)12-18(38-25)17-11-27-19-14-37-8-7-33(17)19/h9-12H,1-8,13-14H2,(H,29,35)(H,30,36)
InChIKeyQCYCXLKNHLPEJZ-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.14
Rot. Bonds4

About 2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (PubChem CID 167138793) has the molecular formula C26H26N8O3S and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.

Molecular Properties

Compound Name2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
PubChem CID167138793
Molecular FormulaC26H26N8O3S
Molecular Weight530.61 g/mol
Exact Mass530.18
IUPAC Name2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
SMILESO=C(CN1CCCC12CCC2)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnc4n3CCOC4)sc12
InChIInChI=1S/C26H26N8O3S/c35-20(13-32-6-2-5-26(32)3-1-4-26)29-15-9-16-22(28-10-15)23-21(24(36)30-16)25-34(31-23)12-18(38-25)17-11-27-19-14-37-8-7-33(17)19/h9-12H,1-8,13-14H2,(H,29,35)(H,30,36)
InChIKeyQCYCXLKNHLPEJZ-UHFFFAOYSA-N
XLogP3.14
TPSA122.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The IUPAC name of 2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (CID 167138793) is 2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.
What is the SMILES notation for 2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The canonical SMILES for 2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is O=C(CN1CCCC12CCC2)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnc4n3CCOC4)sc12.
What is the InChIKey of 2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The InChIKey is QCYCXLKNHLPEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3S/c35-20(13-32-6-2-5-26(32)3-1-4-26)29-15-9-16-22(28-10-15)23-21(24(36)30-16)25-34(31-23)12-18(38-25)17-11-27-19-14-37-8-7-33(17)19/h9-12H,1-8,13-14H2,(H,29,35)(H,30,36).
What are the key properties of 2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide has a molecular weight of 530.61 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is sourced from PubChem (CID 167138793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).