3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine

C32H40F2IN5O — CID 164534581

IUPAC3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine
SMILESC=N/C(=C(/F)C1=NC(OCC23CCCN2CCC3)=NI=C1C)c1cccc2cccc(F)c12.CC1(C)CCCNC1
InChIInChI=1S/C25H25F2IN4O.C7H15N/c1-16-22(30-24(31-28-16)33-15-25-11-5-13-32(25)14-6-12-25)21(27)23(29-2)18-9-3-7-17-8-4-10-19(26)20(17)18;1-7(2)4-3-5-8-6-7/h3-4,7-10H,2,5-6,11-15H2,1H3;8H,3-6H2,1-2H3/b23-21+;
InChIKeyRKPVMLSRJNNLOB-FKWCIMQXSA-N
MW675.61 g/mol
LogP7.25
Rot. Bonds5

About 3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine

3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine (PubChem CID 164534581) has the molecular formula C32H40F2IN5O and a molecular weight of 675.61 g/mol. Its IUPAC name is 3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine.

Molecular Properties

Compound Name3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine
PubChem CID164534581
Molecular FormulaC32H40F2IN5O
Molecular Weight675.61 g/mol
Exact Mass675.22
IUPAC Name3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine
SMILESC=N/C(=C(/F)C1=NC(OCC23CCCN2CCC3)=NI=C1C)c1cccc2cccc(F)c12.CC1(C)CCCNC1
InChIInChI=1S/C25H25F2IN4O.C7H15N/c1-16-22(30-24(31-28-16)33-15-25-11-5-13-32(25)14-6-12-25)21(27)23(29-2)18-9-3-7-17-8-4-10-19(26)20(17)18;1-7(2)4-3-5-8-6-7/h3-4,7-10H,2,5-6,11-15H2,1H3;8H,3-6H2,1-2H3/b23-21+;
InChIKeyRKPVMLSRJNNLOB-FKWCIMQXSA-N
XLogP7.25
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.61
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine?
The IUPAC name of 3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine (CID 164534581) is 3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine.
What is the SMILES notation for 3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine?
The canonical SMILES for 3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine is C=N/C(=C(/F)C1=NC(OCC23CCCN2CCC3)=NI=C1C)c1cccc2cccc(F)c12.CC1(C)CCCNC1.
What is the InChIKey of 3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine?
The InChIKey is RKPVMLSRJNNLOB-FKWCIMQXSA-N. The full InChI is InChI=1S/C25H25F2IN4O.C7H15N/c1-16-22(30-24(31-28-16)33-15-25-11-5-13-32(25)14-6-12-25)21(27)23(29-2)18-9-3-7-17-8-4-10-19(26)20(17)18;1-7(2)4-3-5-8-6-7/h3-4,7-10H,2,5-6,11-15H2,1H3;8H,3-6H2,1-2H3/b23-21+;.
What are the key properties of 3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine?
3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine has a molecular weight of 675.61 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpiperidine;N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-1λ3-ioda-2,4-diazacyclohexa-2,4,6-trien-5-yl]ethenyl]methanimine is sourced from PubChem (CID 164534581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).