2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

C42H45N5O8 — CID 167556827

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 167556827) has the molecular formula C42H45N5O8 and a molecular weight of 747.85 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
• PubChem CID: 167556827
• Molecular Formula: C42H45N5O8
• Molecular Weight: 747.85 g/mol
• Exact Mass: 747.33
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCCc4ccc(-c5ccc6c7cnccc7n(C)c6c5)cn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H45N5O8/c1-28-5-12-38(40(48)45-28)47-41(49)34-11-9-32(25-35(34)42(47)50)55-23-22-54-21-20-53-19-18-52-17-16-51-15-3-4-31-8-6-30(26-44-31)29-7-10-33-36-27-43-14-13-37(36)46(2)39(33)24-29/h6-11,13-14,24-27,38H,1,3-5,12,15-23H2,2H3,(H,45,48)
• InChIKey: ZKZIJYBVFSBURB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 143.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.85
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (CID 167556827) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCCc4ccc(-c5ccc6c7cnccc7n(C)c6c5)cn4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The InChIKey is ZKZIJYBVFSBURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N5O8/c1-28-5-12-38(40(48)45-28)47-41(49)34-11-9-32(25-35(34)42(47)50)55-23-22-54-21-20-53-19-18-52-17-16-51-15-3-4-31-8-6-30(26-44-31)29-7-10-33-36-27-43-14-13-37(36)46(2)39(33)24-29/h6-11,13-14,24-27,38H,1,3-5,12,15-23H2,2H3,(H,45,48).

What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 747.85 g/mol, XLogP of 5.25, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 167556827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).