[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate

C39H53FN6O7 — CID 175948597

About [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate

[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 175948597) has the molecular formula C39H53FN6O7 and a molecular weight of 736.89 g/mol. Its IUPAC name is [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
• PubChem CID: 175948597
• Molecular Formula: C39H53FN6O7
• Molecular Weight: 736.89 g/mol
• Exact Mass: 736.40
• IUPAC Name: [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
• SMILES: C/C(=C\c1cc(F)cc(N2CCN(C(=O)Cn3cccn3)CC2)c1)[C@H]1C(=O)C(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCN(CCO)CC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C39H53FN6O7/c1-27-5-7-33(48)25-34(49)38(51)37(28(2)6-8-35(27)53-39(52)45-13-11-42(12-14-45)19-20-47)29(3)21-30-22-31(40)24-32(23-30)43-15-17-44(18-16-43)36(50)26-46-10-4-9-41-46/h4,6,8-10,21-24,27-28,33,35,37,47-48H,5,7,11-20,25-26H2,1-3H3/b8-6+,29-21+/t27-,28-,33+,35-,37-/m0/s1
• InChIKey: JPEKVYJZMMWEOU-CFXNADKKSA-N
• XLogP: 3.02
• TPSA: 148.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.89
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?

The IUPAC name of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate (CID 175948597) is [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate.

What is the SMILES notation for [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?

The canonical SMILES for [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate is C/C(=C\c1cc(F)cc(N2CCN(C(=O)Cn3cccn3)CC2)c1)[C@H]1C(=O)C(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCN(CCO)CC2)/C=C/[C@@H]1C.

What is the InChIKey of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?

The InChIKey is JPEKVYJZMMWEOU-CFXNADKKSA-N. The full InChI is InChI=1S/C39H53FN6O7/c1-27-5-7-33(48)25-34(49)38(51)37(28(2)6-8-35(27)53-39(52)45-13-11-42(12-14-45)19-20-47)29(3)21-30-22-31(40)24-32(23-30)43-15-17-44(18-16-43)36(50)26-46-10-4-9-41-46/h4,6,8-10,21-24,27-28,33,35,37,47-48H,5,7,11-20,25-26H2,1-3H3/b8-6+,29-21+/t27-,28-,33+,35-,37-/m0/s1.

What are the key properties of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?

[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 736.89 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175948597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).