5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C48H49N7O7 — CID 167603012

About 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167603012) has the molecular formula C48H49N7O7 and a molecular weight of 835.96 g/mol. Its IUPAC name is 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167603012
• Molecular Formula: C48H49N7O7
• Molecular Weight: 835.96 g/mol
• Exact Mass: 835.37
• IUPAC Name: 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(OCC#CCN4CCOC5(CCN(CC6(O)CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H49N7O7/c1-31-5-11-41(44(56)51-31)55-45(57)37-10-8-34(24-38(37)46(55)58)60-21-4-3-17-53-20-22-61-48(30-53)14-18-54(19-15-48)29-47(59)25-35(26-47)62-43-12-7-33(27-50-43)32-6-9-36-39-28-49-16-13-40(39)52(2)42(36)23-32/h6-10,12-13,16,23-24,27-28,35,41,59H,1,5,11,14-15,17-22,25-26,29-30H2,2H3,(H,51,56)
• InChIKey: FLJTYAFYAZPCOA-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 151.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.96
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 167603012) is 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCC#CCN4CCOC5(CCN(CC6(O)CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is FLJTYAFYAZPCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N7O7/c1-31-5-11-41(44(56)51-31)55-45(57)37-10-8-34(24-38(37)46(55)58)60-21-4-3-17-53-20-22-61-48(30-53)14-18-54(19-15-48)29-47(59)25-35(26-47)62-43-12-7-33(27-50-43)32-6-9-36-39-28-49-16-13-40(39)52(2)42(36)23-32/h6-10,12-13,16,23-24,27-28,35,41,59H,1,5,11,14-15,17-22,25-26,29-30H2,2H3,(H,51,56).

What are the key properties of 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 835.96 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[9-[[1-hydroxy-3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167603012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).