[(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

C32H44FN5O6 — CID 155758268

IUPAC[(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESCNC(=O)Cn1ncc2c(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)cc21
InChIInChI=1S/C32H44FN5O6/c1-20-6-8-24(39)17-30(41)44-31(21(2)7-9-28(20)43-32(42)37-12-10-36(5)11-13-37)22(3)14-23-15-26(33)25-18-35-38(27(25)16-23)19-29(40)34-4/h7,9,14-16,18,20-21,24,28,31,39H,6,8,10-13,17,19H2,1-5H3,(H,34,40)/b9-7-,22-14+/t20-,21+,24+,28+,31+/m1/s1
InChIKeyMIQYJMMUZUIXAI-GYBGQNLBSA-N
MW613.73 g/mol
LogP3.36
Rot. Bonds5

About [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]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,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 155758268) has the molecular formula C32H44FN5O6 and a molecular weight of 613.73 g/mol. Its IUPAC name is [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]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,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
PubChem CID155758268
Molecular FormulaC32H44FN5O6
Molecular Weight613.73 g/mol
Exact Mass613.33
IUPAC Name[(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESCNC(=O)Cn1ncc2c(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)cc21
InChIInChI=1S/C32H44FN5O6/c1-20-6-8-24(39)17-30(41)44-31(21(2)7-9-28(20)43-32(42)37-12-10-36(5)11-13-37)22(3)14-23-15-26(33)25-18-35-38(27(25)16-23)19-29(40)34-4/h7,9,14-16,18,20-21,24,28,31,39H,6,8,10-13,17,19H2,1-5H3,(H,34,40)/b9-7-,22-14+/t20-,21+,24+,28+,31+/m1/s1
InChIKeyMIQYJMMUZUIXAI-GYBGQNLBSA-N
XLogP3.36
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.73
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]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,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]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,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (CID 155758268) is [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]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,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]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,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is CNC(=O)Cn1ncc2c(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)cc21.
What is the InChIKey of [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]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 MIQYJMMUZUIXAI-GYBGQNLBSA-N. The full InChI is InChI=1S/C32H44FN5O6/c1-20-6-8-24(39)17-30(41)44-31(21(2)7-9-28(20)43-32(42)37-12-10-36(5)11-13-37)22(3)14-23-15-26(33)25-18-35-38(27(25)16-23)19-29(40)34-4/h7,9,14-16,18,20-21,24,28,31,39H,6,8,10-13,17,19H2,1-5H3,(H,34,40)/b9-7-,22-14+/t20-,21+,24+,28+,31+/m1/s1.
What are the key properties of [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]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,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]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 613.73 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[4-fluoro-1-[2-(methylamino)-2-oxoethyl]indazol-6-yl]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 155758268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).