3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C46H41N7O5 — CID 165371302

About 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165371302) has the molecular formula C46H41N7O5 and a molecular weight of 771.88 g/mol. Its IUPAC name is 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165371302
• Molecular Formula: C46H41N7O5
• Molecular Weight: 771.88 g/mol
• Exact Mass: 771.32
• IUPAC Name: 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c(c8)[nH]c8ccncc89)cn7)C6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H41N7O5/c54-43-13-12-42(45(55)50-43)53-28-32-22-33(7-11-37(32)46(53)56)52-20-18-51(19-21-52)17-1-2-29-3-8-34(9-4-29)57-35-24-36(25-35)58-44-14-6-31(26-48-44)30-5-10-38-39-27-47-16-15-40(39)49-41(38)23-30/h3-11,14-16,22-23,26-27,35-36,42,49H,12-13,17-21,24-25,28H2,(H,50,54,55)
• InChIKey: QAXIIDMRVPIBOS-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.88
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165371302) is 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CC#Cc5ccc(OC6CC(Oc7ccc(-c8ccc9c(c8)[nH]c8ccncc89)cn7)C6)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QAXIIDMRVPIBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N7O5/c54-43-13-12-42(45(55)50-43)53-28-32-22-33(7-11-37(32)46(53)56)52-20-18-51(19-21-52)17-1-2-29-3-8-34(9-4-29)57-35-24-36(25-35)58-44-14-6-31(26-48-44)30-5-10-38-39-27-47-16-15-40(39)49-41(38)23-30/h3-11,14-16,22-23,26-27,35-36,42,49H,12-13,17-21,24-25,28H2,(H,50,54,55).

What are the key properties of 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 771.88 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165371302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).