2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide

C33H40N6O2 — CID 70320696

About 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide

2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide (PubChem CID 70320696) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide
• PubChem CID: 70320696
• Molecular Formula: C33H40N6O2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.32
• IUPAC Name: 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide
• SMILES: C=C(NC)c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(CCNCC(=C)N1C(C#N)C[C@@H]2C[C@@H]21)C(N)=O
• InChI: InChI=1S/C33H40N6O2/c1-20(39-27(18-34)16-26-17-30(26)39)19-37-13-12-33(32(35)41)28-10-8-22(21(2)36-3)14-23(28)6-7-24-15-25(9-11-29(24)33)31(40)38(4)5/h8-11,14-15,26-27,30,36-37H,1-2,6-7,12-13,16-17,19H2,3-5H3,(H2,35,41)/t26-,27?,30+,33?/m1/s1
• InChIKey: BTABNTKHKNIFDX-MYNHGWMRSA-N
• XLogP: 2.93
• TPSA: 114.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

The IUPAC name of 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide (CID 70320696) is 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide.

What is the SMILES notation for 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

The canonical SMILES for 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide is C=C(NC)c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(CCNCC(=C)N1C(C#N)C[C@@H]2C[C@@H]21)C(N)=O.

What is the InChIKey of 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

The InChIKey is BTABNTKHKNIFDX-MYNHGWMRSA-N. The full InChI is InChI=1S/C33H40N6O2/c1-20(39-27(18-34)16-26-17-30(26)39)19-37-13-12-33(32(35)41)28-10-8-22(21(2)36-3)14-23(28)6-7-24-15-25(9-11-29(24)33)31(40)38(4)5/h8-11,14-15,26-27,30,36-37H,1-2,6-7,12-13,16-17,19H2,3-5H3,(H2,35,41)/t26-,27?,30+,33?/m1/s1.

What are the key properties of 2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide has a molecular weight of 552.72 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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]prop-2-enylamino]ethyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide is sourced from PubChem (CID 70320696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).