3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione

C50H56N6O6 — CID 155583439

About 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione

3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 155583439) has the molecular formula C50H56N6O6 and a molecular weight of 837.03 g/mol. Its IUPAC name is 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155583439
• Molecular Formula: C50H56N6O6
• Molecular Weight: 837.03 g/mol
• Exact Mass: 836.43
• IUPAC Name: 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione
• SMILES: C/C=C1/c2cc(OC3CN(CCCN4CCC(OC5CC(Oc6ccc(-c7ccc8c(c7)C(C)CCc7ccncc7-8)cn6)C5)CC4)C3)ccc2C(=O)N1C1CCC(=O)NC1=O
• InChI: InChI=1S/C50H56N6O6/c1-3-45-43-26-36(9-11-41(43)50(59)56(45)46-12-13-47(57)53-49(46)58)61-39-29-55(30-39)20-4-19-54-21-16-35(17-22-54)60-37-24-38(25-37)62-48-14-8-34(27-52-48)33-7-10-40-42(23-33)31(2)5-6-32-15-18-51-28-44(32)40/h3,7-11,14-15,18,23,26-28,31,35,37-39,46H,4-6,12-13,16-17,19-22,24-25,29-30H2,1-2H3,(H,53,57,58)/b45-3-
• InChIKey: MFQJDHNJTLREBT-JBCIABPNSA-N
• XLogP: 7.03
• TPSA: 126.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.03
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione (CID 155583439) is 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione is C/C=C1/c2cc(OC3CN(CCCN4CCC(OC5CC(Oc6ccc(-c7ccc8c(c7)C(C)CCc7ccncc7-8)cn6)C5)CC4)C3)ccc2C(=O)N1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MFQJDHNJTLREBT-JBCIABPNSA-N. The full InChI is InChI=1S/C50H56N6O6/c1-3-45-43-26-36(9-11-41(43)50(59)56(45)46-12-13-47(57)53-49(46)58)61-39-29-55(30-39)20-4-19-54-21-16-35(17-22-54)60-37-24-38(25-37)62-48-14-8-34(27-52-48)33-7-10-40-42(23-33)31(2)5-6-32-15-18-51-28-44(32)40/h3,7-11,14-15,18,23,26-28,31,35,37-39,46H,4-6,12-13,16-17,19-22,24-25,29-30H2,1-2H3,(H,53,57,58)/b45-3-.

What are the key properties of 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione?

3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 837.03 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3Z)-3-ethylidene-5-[1-[3-[4-[3-[[5-(10-methyl-4-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]propyl]azetidin-3-yl]oxy-1-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155583439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).