2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C38H47N7O4 — CID 70319856

About 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70319856) has the molecular formula C38H47N7O4 and a molecular weight of 665.84 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• PubChem CID: 70319856
• Molecular Formula: C38H47N7O4
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.37
• IUPAC Name: 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• SMILES: C=C(NC)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@@H](C)NCC(=O)N1CCCC1C#N)c1nc(=O)on1C1CCCCC1
• InChI: InChI=1S/C38H47N7O4/c1-24(42-23-34(46)44-18-8-11-31(44)22-39)21-38(36-43-37(48)49-45(36)30-9-6-5-7-10-30)32-16-14-26(25(2)40-3)19-27(32)12-13-28-20-29(35(47)41-4)15-17-33(28)38/h14-17,19-20,24,30-31,40,42H,2,5-13,18,21,23H2,1,3-4H3,(H,41,47)/t24-,31?,38?/m1/s1
• InChIKey: LUQVFYNDTJTMJV-AVZDAJDTSA-N
• XLogP: 4.21
• TPSA: 145.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70319856) is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(NC)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@@H](C)NCC(=O)N1CCCC1C#N)c1nc(=O)on1C1CCCCC1.

What is the InChIKey of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The InChIKey is LUQVFYNDTJTMJV-AVZDAJDTSA-N. The full InChI is InChI=1S/C38H47N7O4/c1-24(42-23-34(46)44-18-8-11-31(44)22-39)21-38(36-43-37(48)49-45(36)30-9-6-5-7-10-30)32-16-14-26(25(2)40-3)19-27(32)12-13-28-20-29(35(47)41-4)15-17-33(28)38/h14-17,19-20,24,30-31,40,42H,2,5-13,18,21,23H2,1,3-4H3,(H,41,47)/t24-,31?,38?/m1/s1.

What are the key properties of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 665.84 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70319856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).