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

C41H45N7O3 — CID 143319726

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

2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 143319726) has the molecular formula C41H45N7O3 and a molecular weight of 683.86 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]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• PubChem CID: 143319726
• Molecular Formula: C41H45N7O3
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.36
• IUPAC Name: 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-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(CCNCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1nnc(-c2ccc(C)cc2)o1)N(C)C
• InChI: InChI=1S/C41H45N7O3/c1-25-7-9-27(10-8-25)38-44-45-40(51-38)41(17-18-43-24-37(49)48-33(23-42)21-32-22-36(32)48)34-15-13-28(26(2)46(3)4)19-29(34)11-12-30-20-31(14-16-35(30)41)39(50)47(5)6/h7-10,13-16,19-20,32-33,36,43H,2,11-12,17-18,21-22,24H2,1,3-6H3/t32-,33?,36+,41?/m1/s1
• InChIKey: RQEGKTVEZDMZIS-RTKKGDLDSA-N
• XLogP: 5.20
• TPSA: 118.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The IUPAC name of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 143319726) is 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-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-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The canonical SMILES for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-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(CCNCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1nnc(-c2ccc(C)cc2)o1)N(C)C.

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

The InChIKey is RQEGKTVEZDMZIS-RTKKGDLDSA-N. The full InChI is InChI=1S/C41H45N7O3/c1-25-7-9-27(10-8-25)38-44-45-40(51-38)41(17-18-43-24-37(49)48-33(23-42)21-32-22-36(32)48)34-15-13-28(26(2)46(3)4)19-29(34)11-12-30-20-31(14-16-35(30)41)39(50)47(5)6/h7-10,13-16,19-20,32-33,36,43H,2,11-12,17-18,21-22,24H2,1,3-6H3/t32-,33?,36+,41?/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]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 683.86 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 143319726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).