[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

C37H55FN4O6 — CID 177253426

IUPAC[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESCCC(=O)N1CCC(N(C)c2cc(F)cc(/C=C(\C)[C@H]3OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N4CCN(C)CC4)/C=C\[C@@H]3C)c2)CC1
InChIInChI=1S/C37H55FN4O6/c1-7-34(44)41-14-12-30(13-15-41)40(6)31-22-28(21-29(38)23-31)20-27(4)36-26(3)9-11-33(25(2)8-10-32(43)24-35(45)48-36)47-37(46)42-18-16-39(5)17-19-42/h9,11,20-23,25-26,30,32-33,36,43H,7-8,10,12-19,24H2,1-6H3/b11-9-,27-20+/t25-,26-,32+,33-,36-/m0/s1
InChIKeyVGBYKMYFWKFEJX-JELITIKJSA-N
MW670.87 g/mol
LogP5.10
Rot. Bonds6

About [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 177253426) has the molecular formula C37H55FN4O6 and a molecular weight of 670.87 g/mol. Its IUPAC name is [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
PubChem CID177253426
Molecular FormulaC37H55FN4O6
Molecular Weight670.87 g/mol
Exact Mass670.41
IUPAC Name[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESCCC(=O)N1CCC(N(C)c2cc(F)cc(/C=C(\C)[C@H]3OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N4CCN(C)CC4)/C=C\[C@@H]3C)c2)CC1
InChIInChI=1S/C37H55FN4O6/c1-7-34(44)41-14-12-30(13-15-41)40(6)31-22-28(21-29(38)23-31)20-27(4)36-26(3)9-11-33(25(2)8-10-32(43)24-35(45)48-36)47-37(46)42-18-16-39(5)17-19-42/h9,11,20-23,25-26,30,32-33,36,43H,7-8,10,12-19,24H2,1-6H3/b11-9-,27-20+/t25-,26-,32+,33-,36-/m0/s1
InChIKeyVGBYKMYFWKFEJX-JELITIKJSA-N
XLogP5.10
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.87
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (CID 177253426) is [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is CCC(=O)N1CCC(N(C)c2cc(F)cc(/C=C(\C)[C@H]3OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N4CCN(C)CC4)/C=C\[C@@H]3C)c2)CC1.
What is the InChIKey of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is VGBYKMYFWKFEJX-JELITIKJSA-N. The full InChI is InChI=1S/C37H55FN4O6/c1-7-34(44)41-14-12-30(13-15-41)40(6)31-22-28(21-29(38)23-31)20-27(4)36-26(3)9-11-33(25(2)8-10-32(43)24-35(45)48-36)47-37(46)42-18-16-39(5)17-19-42/h9,11,20-23,25-26,30,32-33,36,43H,7-8,10,12-19,24H2,1-6H3/b11-9-,27-20+/t25-,26-,32+,33-,36-/m0/s1.
What are the key properties of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 670.87 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[methyl-(1-propanoylpiperidin-4-yl)amino]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177253426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).