3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine

C27H37NO2 — CID 163997375

IUPAC3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine
SMILESC=C1CCNC1c1ccc(OC(C)OCCC2CC3CC2C2C4CCC(C4)C32)cc1
InChIInChI=1S/C27H37NO2/c1-16-9-11-28-27(16)18-5-7-23(8-6-18)30-17(2)29-12-10-19-13-22-15-24(19)26-21-4-3-20(14-21)25(22)26/h5-8,17,19-22,24-28H,1,3-4,9-15H2,2H3
InChIKeyUFWTYZODDFREHD-UHFFFAOYSA-N
MW407.60 g/mol
LogP5.73
Rot. Bonds7

About 3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine

3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine (PubChem CID 163997375) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine.

Molecular Properties

Compound Name3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine
PubChem CID163997375
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine
SMILESC=C1CCNC1c1ccc(OC(C)OCCC2CC3CC2C2C4CCC(C4)C32)cc1
InChIInChI=1S/C27H37NO2/c1-16-9-11-28-27(16)18-5-7-23(8-6-18)30-17(2)29-12-10-19-13-22-15-24(19)26-21-4-3-20(14-21)25(22)26/h5-8,17,19-22,24-28H,1,3-4,9-15H2,2H3
InChIKeyUFWTYZODDFREHD-UHFFFAOYSA-N
XLogP5.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[1-(4-methylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 149372338
1-ethenyl-4-[1-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene;1-[1-(4-ethenylphenoxy)ethoxy]adamantane;2-[2-[1-(4-ethenylphenoxy)ethoxy]ethyl]bicyclo[2.2.1]heptane;4-[2-[1-(4-ethenylphenoxy)ethoxy]ethyl]tetracyclo[6.2.1.13,6.02,7]dodecane;1-[1-(4-ethenylphenoxy)ethoxymethyl]adamantane;1-ethenyl-4-[1-[2-(4-phenoxyphenoxy)ethoxy]ethoxy]benzene
CID 161381387
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 123347568
4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 140653871
1-[1-(2-cyclohexylethoxy)ethoxy]-4-phenyliodanuidylbenzene
CID 59503192
4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 565737
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 58436095
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(2-methylhexan-3-yl)benzene
CID 123909741
4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)
CID 159391182
propane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl acetate
CID 143448489
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine?
The IUPAC name of 3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine (CID 163997375) is 3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine.
What is the SMILES notation for 3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine?
The canonical SMILES for 3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine is C=C1CCNC1c1ccc(OC(C)OCCC2CC3CC2C2C4CCC(C4)C32)cc1.
What is the InChIKey of 3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine?
The InChIKey is UFWTYZODDFREHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2/c1-16-9-11-28-27(16)18-5-7-23(8-6-18)30-17(2)29-12-10-19-13-22-15-24(19)26-21-4-3-20(14-21)25(22)26/h5-8,17,19-22,24-28H,1,3-4,9-15H2,2H3.
What are the key properties of 3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine?
3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine has a molecular weight of 407.60 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-[4-[1-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethoxy]ethoxy]phenyl]pyrrolidine is sourced from PubChem (CID 163997375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).