2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione

C45H46N6O7 — CID 167636970

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione (PubChem CID 167636970) has the molecular formula C45H46N6O7 and a molecular weight of 782.90 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione
• PubChem CID: 167636970
• Molecular Formula: C45H46N6O7
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.34
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(OCCCCCC(=O)N4CCC(OC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H46N6O7/c1-27-6-12-40(43(53)48-27)51-44(54)35-11-9-31(24-36(35)45(51)55)56-20-4-2-3-5-42(52)50-18-15-30(16-19-50)57-32-22-33(23-32)58-41-13-8-29(25-47-41)28-7-10-34-37-26-46-17-14-38(37)49-39(34)21-28/h7-11,13-14,17,21,24-26,30,32-33,40,49H,1-6,12,15-16,18-20,22-23H2,(H,48,53)
• InChIKey: DRJVIYDXPJNISV-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 156.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione (CID 167636970) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCCCCCC(=O)N4CCC(OC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione?

The InChIKey is DRJVIYDXPJNISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N6O7/c1-27-6-12-40(43(53)48-27)51-44(54)35-11-9-31(24-36(35)45(51)55)56-20-4-2-3-5-42(52)50-18-15-30(16-19-50)57-32-22-33(23-32)58-41-13-8-29(25-47-41)28-7-10-34-37-26-46-17-14-38(37)49-39(34)21-28/h7-11,13-14,17,21,24-26,30,32-33,40,49H,1-6,12,15-16,18-20,22-23H2,(H,48,53).

What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione?

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione has a molecular weight of 782.90 g/mol, XLogP of 6.72, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione is sourced from PubChem (CID 167636970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).