2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C36H44N8O3 — CID 70647608

About 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70647608) has the molecular formula C36H44N8O3 and a molecular weight of 636.80 g/mol. Its IUPAC name is 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

• Compound Name: 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• PubChem CID: 70647608
• Molecular Formula: C36H44N8O3
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.35
• IUPAC Name: 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• SMILES: CC(C)c1nc(C2(CCNCC(=O)N3C(C#N)C[C@@H]4C[C@@H]43)c3ccc(C(=O)N(C)C)cc3CCc3cc(C(=O)N(C)C)ccc32)n[nH]1
• InChI: InChI=1S/C36H44N8O3/c1-21(2)32-39-35(41-40-32)36(13-14-38-20-31(45)44-27(19-37)17-26-18-30(26)44)28-11-9-24(33(46)42(3)4)15-22(28)7-8-23-16-25(10-12-29(23)36)34(47)43(5)6/h9-12,15-16,21,26-27,30,38H,7-8,13-14,17-18,20H2,1-6H3,(H,39,40,41)/t26-,27?,30+/m1/s1
• InChIKey: FMHOIWXOEWXSMZ-XLCWFIMTSA-N
• XLogP: 3.26
• TPSA: 138.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The IUPAC name of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70647608) is 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)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 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The canonical SMILES for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CC(C)c1nc(C2(CCNCC(=O)N3C(C#N)C[C@@H]4C[C@@H]43)c3ccc(C(=O)N(C)C)cc3CCc3cc(C(=O)N(C)C)ccc32)n[nH]1.

What is the InChIKey of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The InChIKey is FMHOIWXOEWXSMZ-XLCWFIMTSA-N. The full InChI is InChI=1S/C36H44N8O3/c1-21(2)32-39-35(41-40-32)36(13-14-38-20-31(45)44-27(19-37)17-26-18-30(26)44)28-11-9-24(33(46)42(3)4)15-22(28)7-8-23-16-25(10-12-29(23)36)34(47)43(5)6/h9-12,15-16,21,26-27,30,38H,7-8,13-14,17-18,20H2,1-6H3,(H,39,40,41)/t26-,27?,30+/m1/s1.

What are the key properties of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 636.80 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70647608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).