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

C35H51FN4O7 — CID 155758313

About [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]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 155758313) has the molecular formula C35H51FN4O7 and a molecular weight of 658.81 g/mol. Its IUPAC name is [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]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: 155758313
• Molecular Formula: C35H51FN4O7
• Molecular Weight: 658.81 g/mol
• Exact Mass: 658.37
• IUPAC Name: [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
• SMILES: COCCN1CCN(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=O
• InChI: InChI=1S/C35H51FN4O7/c1-24-6-8-30(41)22-33(43)47-34(25(2)7-9-31(24)46-35(44)39-12-10-37(4)11-13-39)26(3)18-27-19-28(36)21-29(20-27)40-15-14-38(16-17-45-5)32(42)23-40/h7,9,18-21,24-25,30-31,34,41H,6,8,10-17,22-23H2,1-5H3/b9-7-,26-18+/t24-,25+,30+,31+,34+/m1/s1
• InChIKey: GDUPRCMYCRVKRC-GMZKJOSRSA-N
• XLogP: 3.56
• TPSA: 112.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.81
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (CID 155758313) is [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is COCCN1CCN(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=O.

What is the InChIKey of [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]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 GDUPRCMYCRVKRC-GMZKJOSRSA-N. The full InChI is InChI=1S/C35H51FN4O7/c1-24-6-8-30(41)22-33(43)47-34(25(2)7-9-31(24)46-35(44)39-12-10-37(4)11-13-39)26(3)18-27-19-28(36)21-29(20-27)40-15-14-38(16-17-45-5)32(42)23-40/h7,9,18-21,24-25,30-31,34,41H,6,8,10-17,22-23H2,1-5H3/b9-7-,26-18+/t24-,25+,30+,31+,34+/m1/s1.

What are the key properties of [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]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 658.81 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 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-[3-fluoro-5-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]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 155758313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).