[1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate

C42H56FN3O2 — CID 175613939

IUPAC[1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate
SMILESC#Cc1cccc2cccc(/C=C(F)/C(/N=C(\C)OCC3(CC(=C)C)CC(=C)CN3C)=C(C(=C\C)\OC[C@@H](C)CC)/C(C)NCCC)c12
InChIInChI=1S/C42H56FN3O2/c1-12-22-44-32(9)39(38(15-4)47-27-30(7)13-2)41(37(43)23-36-21-17-20-35-19-16-18-34(14-3)40(35)36)45-33(10)48-28-42(24-29(5)6)25-31(8)26-46(42)11/h3,15-21,23,30,32,44H,5,8,12-13,22,24-28H2,1-2,4,6-7,9-11H3/b37-23-,38-15-,41-39+,45-33+/t30-,32?,42?/m0/s1
InChIKeyAHQQKVGOZJGWGF-LAHWERIDSA-N
MW653.93 g/mol
LogP9.77
Rot. Bonds16

About [1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate

[1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate (PubChem CID 175613939) has the molecular formula C42H56FN3O2 and a molecular weight of 653.93 g/mol. Its IUPAC name is [1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate.

Molecular Properties

Compound Name[1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate
PubChem CID175613939
Molecular FormulaC42H56FN3O2
Molecular Weight653.93 g/mol
Exact Mass653.44
IUPAC Name[1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate
SMILESC#Cc1cccc2cccc(/C=C(F)/C(/N=C(\C)OCC3(CC(=C)C)CC(=C)CN3C)=C(C(=C\C)\OC[C@@H](C)CC)/C(C)NCCC)c12
InChIInChI=1S/C42H56FN3O2/c1-12-22-44-32(9)39(38(15-4)47-27-30(7)13-2)41(37(43)23-36-21-17-20-35-19-16-18-34(14-3)40(35)36)45-33(10)48-28-42(24-29(5)6)25-31(8)26-46(42)11/h3,15-21,23,30,32,44H,5,8,12-13,22,24-28H2,1-2,4,6-7,9-11H3/b37-23-,38-15-,41-39+,45-33+/t30-,32?,42?/m0/s1
InChIKeyAHQQKVGOZJGWGF-LAHWERIDSA-N
XLogP9.77
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.93
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate?
The IUPAC name of [1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate (CID 175613939) is [1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate.
What is the SMILES notation for [1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate?
The canonical SMILES for [1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate is C#Cc1cccc2cccc(/C=C(F)/C(/N=C(\C)OCC3(CC(=C)C)CC(=C)CN3C)=C(C(=C\C)\OC[C@@H](C)CC)/C(C)NCCC)c12.
What is the InChIKey of [1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate?
The InChIKey is AHQQKVGOZJGWGF-LAHWERIDSA-N. The full InChI is InChI=1S/C42H56FN3O2/c1-12-22-44-32(9)39(38(15-4)47-27-30(7)13-2)41(37(43)23-36-21-17-20-35-19-16-18-34(14-3)40(35)36)45-33(10)48-28-42(24-29(5)6)25-31(8)26-46(42)11/h3,15-21,23,30,32,44H,5,8,12-13,22,24-28H2,1-2,4,6-7,9-11H3/b37-23-,38-15-,41-39+,45-33+/t30-,32?,42?/m0/s1.
What are the key properties of [1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate?
[1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate has a molecular weight of 653.93 g/mol, XLogP of 9.77, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-methylidene-2-(2-methylprop-2-enyl)pyrrolidin-2-yl]methyl N-[(1Z,3E,5Z)-1-(8-ethynylnaphthalen-1-yl)-2-fluoro-5-[(2S)-2-methylbutoxy]-4-[1-(propylamino)ethyl]hepta-1,3,5-trien-3-yl]ethanimidate is sourced from PubChem (CID 175613939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).