5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide

C36H48N8O2 — CID 143319215

About 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide

5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide (PubChem CID 143319215) has the molecular formula C36H48N8O2 and a molecular weight of 624.83 g/mol. Its IUPAC name is 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide
• PubChem CID: 143319215
• Molecular Formula: C36H48N8O2
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.39
• IUPAC Name: 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide
• SMILES: C=C(NC)/C(=C/C1=C(C)C(CC(C)NCC(=O)N2C(C#N)CC3CC32)(c2n[nH]c(CC)n2)c2ccc(C(=O)NC)cc2CC1)CC
• InChI: InChI=1S/C36H48N8O2/c1-8-24(23(5)38-6)14-25-10-11-26-15-27(34(46)39-7)12-13-30(26)36(22(25)4,35-41-32(9-2)42-43-35)18-21(3)40-20-33(45)44-29(19-37)16-28-17-31(28)44/h12-15,21,28-29,31,38,40H,5,8-11,16-18,20H2,1-4,6-7H3,(H,39,46)(H,41,42,43)/b24-14+
• InChIKey: QIHQISTULIYDAN-ZVHZXABRSA-N
• XLogP: 4.23
• TPSA: 138.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The IUPAC name of 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide (CID 143319215) is 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide.

What is the SMILES notation for 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The canonical SMILES for 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide is C=C(NC)/C(=C/C1=C(C)C(CC(C)NCC(=O)N2C(C#N)CC3CC32)(c2n[nH]c(CC)n2)c2ccc(C(=O)NC)cc2CC1)CC.

What is the InChIKey of 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The InChIKey is QIHQISTULIYDAN-ZVHZXABRSA-N. The full InChI is InChI=1S/C36H48N8O2/c1-8-24(23(5)38-6)14-25-10-11-26-15-27(34(46)39-7)12-13-30(26)36(22(25)4,35-41-32(9-2)42-43-35)18-21(3)40-20-33(45)44-29(19-37)16-28-17-31(28)44/h12-15,21,28-29,31,38,40H,5,8-11,16-18,20H2,1-4,6-7H3,(H,39,46)(H,41,42,43)/b24-14+.

What are the key properties of 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide has a molecular weight of 624.83 g/mol, XLogP of 4.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-7-[(1E)-2-ethyl-3-(methylamino)buta-1,3-dienyl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,6-dimethyl-8,9-dihydrobenzo[7]annulene-2-carboxamide is sourced from PubChem (CID 143319215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).