5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide

C31H31N7O5 — CID 70646777

About 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide

5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide (PubChem CID 70646777) has the molecular formula C31H31N7O5 and a molecular weight of 581.63 g/mol. Its IUPAC name is 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide.

Molecular Properties

• Compound Name: 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide
• PubChem CID: 70646777
• Molecular Formula: C31H31N7O5
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.24
• IUPAC Name: 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide
• SMILES: CNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C21CC(NCC(=O)N2C(C#N)CC3C[C@@H]32)n2oc(=O)nc21
• InChI: InChI=1S/C31H31N7O5/c1-33-27(40)18-5-7-22-16(9-18)3-4-17-10-19(28(41)34-2)6-8-23(17)31(22)13-25(38-29(31)36-30(42)43-38)35-15-26(39)37-21(14-32)11-20-12-24(20)37/h5-10,20-21,24-25,35H,3-4,11-13,15H2,1-2H3,(H,33,40)(H,34,41)/t20?,21?,24-,25?/m0/s1
• InChIKey: GLTQQAQJLFPBKK-REDLIUDKSA-N
• XLogP: 0.99
• TPSA: 162.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?

The IUPAC name of 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide (CID 70646777) is 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide.

What is the SMILES notation for 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?

The canonical SMILES for 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide is CNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C21CC(NCC(=O)N2C(C#N)CC3C[C@@H]32)n2oc(=O)nc21.

What is the InChIKey of 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?

The InChIKey is GLTQQAQJLFPBKK-REDLIUDKSA-N. The full InChI is InChI=1S/C31H31N7O5/c1-33-27(40)18-5-7-22-16(9-18)3-4-17-10-19(28(41)34-2)6-8-23(17)31(22)13-25(38-29(31)36-30(42)43-38)35-15-26(39)37-21(14-32)11-20-12-24(20)37/h5-10,20-21,24-25,35H,3-4,11-13,15H2,1-2H3,(H,33,40)(H,34,41)/t20?,21?,24-,25?/m0/s1.

What are the key properties of 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?

5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide has a molecular weight of 581.63 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-6-N',13-N'-dimethyl-2-oxospiro[5,6-dihydropyrrolo[1,2-b][1,2,4]oxadiazole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide is sourced from PubChem (CID 70646777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).