[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C38H54FN3O6 — CID 175948570

IUPAC[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESC/C(=C\c1cc(F)cc(N2CCOCC2)c1)[C@H]1C(=O)C(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCC(N3CCCCC3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C38H54FN3O6/c1-26-7-9-33(43)25-34(44)37(45)36(28(3)21-29-22-30(39)24-32(23-29)41-17-19-47-20-18-41)27(2)8-10-35(26)48-38(46)42-15-11-31(12-16-42)40-13-5-4-6-14-40/h8,10,21-24,26-27,31,33,35-36,43H,4-7,9,11-20,25H2,1-3H3/b10-8+,28-21+/t26-,27-,33+,35-,36-/m0/s1
InChIKeyKZMDHZLWSFBCRF-XFJCHGBFSA-N
MW667.86 g/mol
LogP5.65
Rot. Bonds5

About [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 175948570) has the molecular formula C38H54FN3O6 and a molecular weight of 667.86 g/mol. Its IUPAC name is [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID175948570
Molecular FormulaC38H54FN3O6
Molecular Weight667.86 g/mol
Exact Mass667.40
IUPAC Name[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESC/C(=C\c1cc(F)cc(N2CCOCC2)c1)[C@H]1C(=O)C(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCC(N3CCCCC3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C38H54FN3O6/c1-26-7-9-33(43)25-34(44)37(45)36(28(3)21-29-22-30(39)24-32(23-29)41-17-19-47-20-18-41)27(2)8-10-35(26)48-38(46)42-15-11-31(12-16-42)40-13-5-4-6-14-40/h8,10,21-24,26-27,31,33,35-36,43H,4-7,9,11-20,25H2,1-3H3/b10-8+,28-21+/t26-,27-,33+,35-,36-/m0/s1
InChIKeyKZMDHZLWSFBCRF-XFJCHGBFSA-N
XLogP5.65
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.86
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 175948570) is [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is C/C(=C\c1cc(F)cc(N2CCOCC2)c1)[C@H]1C(=O)C(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCC(N3CCCCC3)CC2)/C=C/[C@@H]1C.
What is the InChIKey of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is KZMDHZLWSFBCRF-XFJCHGBFSA-N. The full InChI is InChI=1S/C38H54FN3O6/c1-26-7-9-33(43)25-34(44)37(45)36(28(3)21-29-22-30(39)24-32(23-29)41-17-19-47-20-18-41)27(2)8-10-35(26)48-38(46)42-15-11-31(12-16-42)40-13-5-4-6-14-40/h8,10,21-24,26-27,31,33,35-36,43H,4-7,9,11-20,25H2,1-3H3/b10-8+,28-21+/t26-,27-,33+,35-,36-/m0/s1.
What are the key properties of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 667.86 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-(3-fluoro-5-morpholin-4-ylphenyl)prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 175948570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).