2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one

C46H40N6O6 — CID 167605735

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one (PubChem CID 167605735) has the molecular formula C46H40N6O6 and a molecular weight of 772.86 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one
• PubChem CID: 167605735
• Molecular Formula: C46H40N6O6
• Molecular Weight: 772.86 g/mol
• Exact Mass: 772.30
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(OC4CC(OCC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c(c8)[nH]c8ccncc89)cn7)C6)cn5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H40N6O6/c1-27-4-12-43(45(53)50-27)52-26-30-17-32(9-11-38(30)46(52)54)56-35-19-34(20-35)55-16-2-3-31-7-8-33(24-48-31)57-36-21-37(22-36)58-44-13-6-29(23-49-44)28-5-10-39-40-25-47-15-14-41(40)51-42(39)18-28/h5-11,13-15,17-18,23-25,34-37,43,51H,1,4,12,16,19-22,26H2,(H,50,53)
• InChIKey: UMYCBCFBERHULW-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 140.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.86
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one (CID 167605735) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one.

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

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(OC4CC(OCC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c(c8)[nH]c8ccncc89)cn7)C6)cn5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is UMYCBCFBERHULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N6O6/c1-27-4-12-43(45(53)50-27)52-26-30-17-32(9-11-38(30)46(52)54)56-35-19-34(20-35)55-16-2-3-31-7-8-33(24-48-31)57-36-21-37(22-36)58-44-13-6-29(23-49-44)28-5-10-39-40-25-47-15-14-41(40)51-42(39)18-28/h5-11,13-15,17-18,23-25,34-37,43,51H,1,4,12,16,19-22,26H2,(H,50,53).

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one has a molecular weight of 772.86 g/mol, XLogP of 6.89, 10 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-[3-[3-[5-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]cyclobutyl]oxy-3H-isoindol-1-one is sourced from PubChem (CID 167605735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).