2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C36H36FN7O4 — CID 70647162

IUPAC2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(CCNCC(=O)N1CCCC1C#N)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C36H36FN7O4/c1-39-32(46)25-9-13-29-23(18-25)5-6-24-19-26(33(47)40-2)10-14-30(24)36(29,15-16-41-21-31(45)44-17-3-4-28(44)20-38)35-43-42-34(48-35)22-7-11-27(37)12-8-22/h7-14,18-19,28,41H,3-6,15-17,21H2,1-2H3,(H,39,46)(H,40,47)
InChIKeyCVHVCLKEYANPCP-UHFFFAOYSA-N
MW649.73 g/mol
LogP3.52
Rot. Bonds9

About 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70647162) has the molecular formula C36H36FN7O4 and a molecular weight of 649.73 g/mol. Its IUPAC name is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70647162
Molecular FormulaC36H36FN7O4
Molecular Weight649.73 g/mol
Exact Mass649.28
IUPAC Name2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(CCNCC(=O)N1CCCC1C#N)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C36H36FN7O4/c1-39-32(46)25-9-13-29-23(18-25)5-6-24-19-26(33(47)40-2)10-14-30(24)36(29,15-16-41-21-31(45)44-17-3-4-28(44)20-38)35-43-42-34(48-35)22-7-11-27(37)12-8-22/h7-14,18-19,28,41H,3-6,15-17,21H2,1-2H3,(H,39,46)(H,40,47)
InChIKeyCVHVCLKEYANPCP-UHFFFAOYSA-N
XLogP3.52
TPSA153.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.73
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The IUPAC name of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70647162) is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.
What is the SMILES notation for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The canonical SMILES for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(CCNCC(=O)N1CCCC1C#N)c1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is CVHVCLKEYANPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O4/c1-39-32(46)25-9-13-29-23(18-25)5-6-24-19-26(33(47)40-2)10-14-30(24)36(29,15-16-41-21-31(45)44-17-3-4-28(44)20-38)35-43-42-34(48-35)22-7-11-27(37)12-8-22/h7-14,18-19,28,41H,3-6,15-17,21H2,1-2H3,(H,39,46)(H,40,47).
What are the key properties of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 649.73 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70647162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).