3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione

C89H92N10O16 — CID 167656956

About 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione

3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione (PubChem CID 167656956) has the molecular formula C89H92N10O16 and a molecular weight of 1557.77 g/mol. Its IUPAC name is 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione
• PubChem CID: 167656956
• Molecular Formula: C89H92N10O16
• Molecular Weight: 1557.77 g/mol
• Exact Mass: 1556.67
• IUPAC Name: 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCC=O)C4)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCCNC5CC(Oc6ccc7c(c6)C(=O)C(C6CCC(=O)NC6=O)C7=O)C5)C4)nc3)cc21.NC1CC(Cc2ccc3c(c2)C(=O)C(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C44H45N5O8.C26H27N3O4.C19H20N2O4/c1-49-37-11-12-45-24-36(37)32-6-3-25(17-38(32)49)26-4-10-40(47-23-26)57-31-20-29(21-31)55-15-2-14-54-16-13-46-27-18-30(19-27)56-28-5-7-33-35(22-28)43(52)41(42(33)51)34-8-9-39(50)48-44(34)53;1-29-24-7-8-27-17-23(24)22-5-3-18(13-25(22)29)19-4-6-26(28-16-19)33-21-14-20(15-21)32-11-2-10-31-12-9-30;20-11-6-10(7-11)5-9-1-2-12-14(8-9)18(24)16(17(12)23)13-3-4-15(22)21-19(13)25/h3-7,10-12,17,22-24,27,29-31,34,41,46H,2,8-9,13-16,18-21H2,1H3,(H,48,50,53);3-9,13,16-17,20-21H,2,10-12,14-15H2,1H3;1-2,8,10-11,13,16H,3-7,20H2,(H,21,22,25)
• InChIKey: RJZIPCDLOUTVOG-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 341.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.77
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione (CID 167656956) is 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCC=O)C4)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCCNC5CC(Oc6ccc7c(c6)C(=O)C(C6CCC(=O)NC6=O)C7=O)C5)C4)nc3)cc21.NC1CC(Cc2ccc3c(c2)C(=O)C(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione?

The InChIKey is RJZIPCDLOUTVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N5O8.C26H27N3O4.C19H20N2O4/c1-49-37-11-12-45-24-36(37)32-6-3-25(17-38(32)49)26-4-10-40(47-23-26)57-31-20-29(21-31)55-15-2-14-54-16-13-46-27-18-30(19-27)56-28-5-7-33-35(22-28)43(52)41(42(33)51)34-8-9-39(50)48-44(34)53;1-29-24-7-8-27-17-23(24)22-5-3-18(13-25(22)29)19-4-6-26(28-16-19)33-21-14-20(15-21)32-11-2-10-31-12-9-30;20-11-6-10(7-11)5-9-1-2-12-14(8-9)18(24)16(17(12)23)13-3-4-15(22)21-19(13)25/h3-7,10-12,17,22-24,27,29-31,34,41,46H,2,8-9,13-16,18-21H2,1H3,(H,48,50,53);3-9,13,16-17,20-21H,2,10-12,14-15H2,1H3;1-2,8,10-11,13,16H,3-7,20H2,(H,21,22,25).

What are the key properties of 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione?

3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione has a molecular weight of 1557.77 g/mol, XLogP of 10.70, 28 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3-aminocyclobutyl)methyl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione;2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]acetaldehyde;3-[5-[3-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethylamino]cyclobutyl]oxy-1,3-dioxoinden-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167656956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).