5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate

C31H36N2O4 — CID 3050037

IUPAC5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccoc3)[C@H](C2)[C@@H]1C.C=Cc1ccc(C)[n+]([O-])c1
InChIInChI=1S/C23H27NO3.C8H9NO/c1-15(2)22(25)27-19-6-5-18-11-21-16(3)23(4,20(18)12-19)8-9-24(21)13-17-7-10-26-14-17;1-3-8-5-4-7(2)9(10)6-8/h5-7,10,12,14,16,21H,1,8-9,11,13H2,2-4H3;3-6H,1H2,2H3/t16-,21+,23+;/m0./s1
InChIKeyUFNAXKFLFCLXPQ-WUSNFCCPSA-N
MW500.64 g/mol
LogP5.76
Rot. Bonds5

About 5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate

5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate (PubChem CID 3050037) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate
PubChem CID3050037
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccoc3)[C@H](C2)[C@@H]1C.C=Cc1ccc(C)[n+]([O-])c1
InChIInChI=1S/C23H27NO3.C8H9NO/c1-15(2)22(25)27-19-6-5-18-11-21-16(3)23(4,20(18)12-19)8-9-24(21)13-17-7-10-26-14-17;1-3-8-5-4-7(2)9(10)6-8/h5-7,10,12,14,16,21H,1,8-9,11,13H2,2-4H3;3-6H,1H2,2H3/t16-,21+,23+;/m0./s1
InChIKeyUFNAXKFLFCLXPQ-WUSNFCCPSA-N
XLogP5.76
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate?
The IUPAC name of 5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate (CID 3050037) is 5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for 5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for 5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccoc3)[C@H](C2)[C@@H]1C.C=Cc1ccc(C)[n+]([O-])c1.
What is the InChIKey of 5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate?
The InChIKey is UFNAXKFLFCLXPQ-WUSNFCCPSA-N. The full InChI is InChI=1S/C23H27NO3.C8H9NO/c1-15(2)22(25)27-19-6-5-18-11-21-16(3)23(4,20(18)12-19)8-9-24(21)13-17-7-10-26-14-17;1-3-8-5-4-7(2)9(10)6-8/h5-7,10,12,14,16,21H,1,8-9,11,13H2,2-4H3;3-6H,1H2,2H3/t16-,21+,23+;/m0./s1.
What are the key properties of 5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate?
5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate has a molecular weight of 500.64 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 3050037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).