2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C42H48N8O2 — CID 70321713

About 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70321713) has the molecular formula C42H48N8O2 and a molecular weight of 696.90 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• PubChem CID: 70321713
• Molecular Formula: C42H48N8O2
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.39
• IUPAC Name: 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• SMILES: C=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](C)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1nc(-c2ccc(C)cc2)n[nH]1)N(C)C
• InChI: InChI=1S/C42H48N8O2/c1-25-8-10-28(11-9-25)39-45-41(47-46-39)42(22-26(2)44-24-38(51)50-34(23-43)20-33-21-37(33)50)35-16-14-29(27(3)48(4)5)18-30(35)12-13-31-19-32(15-17-36(31)42)40(52)49(6)7/h8-11,14-19,26,33-34,37,44H,3,12-13,20-22,24H2,1-2,4-7H3,(H,45,46,47)/t26-,33-,34?,37+,42?/m1/s1
• InChIKey: HONKQZJDLMOJTD-YRNQJHMGSA-N
• XLogP: 5.33
• TPSA: 121.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The IUPAC name of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70321713) is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

What is the SMILES notation for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The canonical SMILES for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](C)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1nc(-c2ccc(C)cc2)n[nH]1)N(C)C.

What is the InChIKey of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The InChIKey is HONKQZJDLMOJTD-YRNQJHMGSA-N. The full InChI is InChI=1S/C42H48N8O2/c1-25-8-10-28(11-9-25)39-45-41(47-46-39)42(22-26(2)44-24-38(51)50-34(23-43)20-33-21-37(33)50)35-16-14-29(27(3)48(4)5)18-30(35)12-13-31-19-32(15-17-36(31)42)40(52)49(6)7/h8-11,14-19,26,33-34,37,44H,3,12-13,20-22,24H2,1-2,4-7H3,(H,45,46,47)/t26-,33-,34?,37+,42?/m1/s1.

What are the key properties of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 696.90 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70321713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).