2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C41H49N7O2 — CID 143415878

About 2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 143415878) has the molecular formula C41H49N7O2 and a molecular weight of 671.89 g/mol. Its IUPAC name is 2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• PubChem CID: 143415878
• Molecular Formula: C41H49N7O2
• Molecular Weight: 671.89 g/mol
• Exact Mass: 671.39
• IUPAC Name: 2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]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)/C(N)=N/c1ccc(C)cc1)N(C)C
• InChI: InChI=1S/C41H49N7O2/c1-25-8-14-33(15-9-25)45-40(43)41(22-26(2)44-24-38(49)48-34(23-42)20-32-21-37(32)48)35-16-12-28(27(3)46(4)5)18-29(35)10-11-30-19-31(13-17-36(30)41)39(50)47(6)7/h8-9,12-19,26,32,34,37,44H,3,10-11,20-22,24H2,1-2,4-7H3,(H2,43,45)/t26-,32+,34?,37-,41?/m0/s1
• InChIKey: LRHOGEJUBOYWQB-UWCVSKEBSA-N
• XLogP: 5.18
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.89
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The IUPAC name of 2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 143415878) is 2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]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-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The canonical SMILES for 2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]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)/C(N)=N/c1ccc(C)cc1)N(C)C.

What is the InChIKey of 2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The InChIKey is LRHOGEJUBOYWQB-UWCVSKEBSA-N. The full InChI is InChI=1S/C41H49N7O2/c1-25-8-14-33(15-9-25)45-40(43)41(22-26(2)44-24-38(49)48-34(23-42)20-32-21-37(32)48)35-16-12-28(27(3)46(4)5)18-29(35)10-11-30-19-31(13-17-36(30)41)39(50)47(6)7/h8-9,12-19,26,32,34,37,44H,3,10-11,20-22,24H2,1-2,4-7H3,(H2,43,45)/t26-,32+,34?,37-,41?/m0/s1.

What are the key properties of 2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 671.89 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-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-[N'-(4-methylphenyl)carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 143415878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).