2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide

C36H41N9O2 — CID 143318638

About 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide

2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide (PubChem CID 143318638) has the molecular formula C36H41N9O2 and a molecular weight of 631.79 g/mol. Its IUPAC name is 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide.

Molecular Properties

• Compound Name: 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide
• PubChem CID: 143318638
• Molecular Formula: C36H41N9O2
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.34
• IUPAC Name: 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide
• SMILES: C=C(Cc1ccc2c(c1)CCc1cc(C(=O)C#N)ccc1C2(CC(C)(C)NCC(=O)N1C(C#N)CC2C(C)C21)c1nn[nH]n1)NCC
• InChI: InChI=1S/C36H41N9O2/c1-6-39-21(2)13-23-7-11-29-24(14-23)8-9-25-15-26(31(46)18-38)10-12-30(25)36(29,34-41-43-44-42-34)20-35(4,5)40-19-32(47)45-27(17-37)16-28-22(3)33(28)45/h7,10-12,14-15,22,27-28,33,39-40H,2,6,8-9,13,16,19-20H2,1,3-5H3,(H,41,42,43,44)
• InChIKey: RCVGSYYNXLGJDG-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 163.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide?

The IUPAC name of 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide (CID 143318638) is 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide.

What is the SMILES notation for 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide?

The canonical SMILES for 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide is C=C(Cc1ccc2c(c1)CCc1cc(C(=O)C#N)ccc1C2(CC(C)(C)NCC(=O)N1C(C#N)CC2C(C)C21)c1nn[nH]n1)NCC.

What is the InChIKey of 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide?

The InChIKey is RCVGSYYNXLGJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N9O2/c1-6-39-21(2)13-23-7-11-29-24(14-23)8-9-25-15-26(31(46)18-38)10-12-30(25)36(29,34-41-43-44-42-34)20-35(4,5)40-19-32(47)45-27(17-37)16-28-22(3)33(28)45/h7,10-12,14-15,22,27-28,33,39-40H,2,6,8-9,13,16,19-20H2,1,3-5H3,(H,41,42,43,44).

What are the key properties of 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide?

2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide has a molecular weight of 631.79 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-methylpropyl]-13-[2-(ethylamino)prop-2-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbonyl cyanide is sourced from PubChem (CID 143318638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).