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

C44H40N6O6 — CID 167560544

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pentoxy]isoindole-1,3-dione (PubChem CID 167560544) has the molecular formula C44H40N6O6 and a molecular weight of 748.84 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pentoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pentoxy]isoindole-1,3-dione
• PubChem CID: 167560544
• Molecular Formula: C44H40N6O6
• Molecular Weight: 748.84 g/mol
• Exact Mass: 748.30
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pentoxy]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(OCCCCCc4ccc(OC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)cn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H40N6O6/c1-26-6-14-40(42(51)48-26)50-43(52)35-13-11-30(22-36(35)44(50)53)54-18-4-2-3-5-29-9-10-31(24-46-29)55-32-20-33(21-32)56-41-15-8-28(23-47-41)27-7-12-34-37-25-45-17-16-38(37)49-39(34)19-27/h7-13,15-17,19,22-25,32-33,40,49H,1-6,14,18,20-21H2,(H,48,51)
• InChIKey: GPTJDUQWKCLJRR-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 148.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.84
LogP ≤ 5	7.34
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-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pentoxy]isoindole-1,3-dione?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pentoxy]isoindole-1,3-dione (CID 167560544) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pentoxy]isoindole-1,3-dione.

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

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pentoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCCCCCc4ccc(OC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)cn4)cc3C2=O)C(=O)N1.

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

The InChIKey is GPTJDUQWKCLJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N6O6/c1-26-6-14-40(42(51)48-26)50-43(52)35-13-11-30(22-36(35)44(50)53)54-18-4-2-3-5-29-9-10-31(24-46-29)55-32-20-33(21-32)56-41-15-8-28(23-47-41)27-7-12-34-37-25-45-17-16-38(37)49-39(34)19-27/h7-13,15-17,19,22-25,32-33,40,49H,1-6,14,18,20-21H2,(H,48,51).

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pentoxy]isoindole-1,3-dione has a molecular weight of 748.84 g/mol, XLogP of 7.34, 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-[5-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]pentoxy]isoindole-1,3-dione is sourced from PubChem (CID 167560544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).