tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione

C112H133N17O16 — CID 157273958

About tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione

tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 157273958) has the molecular formula C112H133N17O16 and a molecular weight of 1973.40 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 157273958
• Molecular Formula: C112H133N17O16
• Molecular Weight: 1973.40 g/mol
• Exact Mass: 1972.01
• IUPAC Name: tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.Cn1c2ccncc2c2ccc(-c3ccc(CCC=O)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(CCCN4CCN(CCCCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21.O=C1CCC(N2Cc3cc(OCCCCCN4CCCCC4)ccc3C2=O)C(=O)N1.O=CCCCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C42H47N7O4.C23H31N3O4.C20H17N3O.C18H20N2O5.C9H18N2O2/c1-46-37-15-16-43-27-36(37)35-11-8-29(25-39(35)46)30-7-9-32(44-26-30)6-5-18-48-21-19-47(20-22-48)17-3-2-4-23-53-33-10-12-34-31(24-33)28-49(42(34)52)38-13-14-40(50)45-41(38)51;27-21-10-9-20(22(28)24-21)26-16-17-15-18(7-8-19(17)23(26)29)30-14-6-2-5-13-25-11-3-1-4-12-25;1-23-19-8-9-21-13-18(19)17-7-5-14(11-20(17)23)15-4-6-16(22-12-15)3-2-10-24;21-8-2-1-3-9-25-13-4-5-14-12(10-13)11-20(18(14)24)15-6-7-16(22)19-17(15)23;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h7-12,15-16,24-27,38H,2-6,13-14,17-23,28H2,1H3,(H,45,50,51);7-8,15,20H,1-6,9-14,16H2,(H,24,27,28);4-13H,2-3H2,1H3;4-5,8,10,15H,1-3,6-7,9,11H2,(H,19,22,23);10H,4-7H2,1-3H3
• InChIKey: AYWFRRBGAIBFMR-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 373.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1973.40
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 157273958) is tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)OC(=O)N1CCNCC1.Cn1c2ccncc2c2ccc(-c3ccc(CCC=O)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(CCCN4CCN(CCCCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21.O=C1CCC(N2Cc3cc(OCCCCCN4CCCCC4)ccc3C2=O)C(=O)N1.O=CCCCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AYWFRRBGAIBFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O4.C23H31N3O4.C20H17N3O.C18H20N2O5.C9H18N2O2/c1-46-37-15-16-43-27-36(37)35-11-8-29(25-39(35)46)30-7-9-32(44-26-30)6-5-18-48-21-19-47(20-22-48)17-3-2-4-23-53-33-10-12-34-31(24-33)28-49(42(34)52)38-13-14-40(50)45-41(38)51;27-21-10-9-20(22(28)24-21)26-16-17-15-18(7-8-19(17)23(26)29)30-14-6-2-5-13-25-11-3-1-4-12-25;1-23-19-8-9-21-13-18(19)17-7-5-14(11-20(17)23)15-4-6-16(22-12-15)3-2-10-24;21-8-2-1-3-9-25-13-4-5-14-12(10-13)11-20(18(14)24)15-6-7-16(22)19-17(15)23;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h7-12,15-16,24-27,38H,2-6,13-14,17-23,28H2,1H3,(H,45,50,51);7-8,15,20H,1-6,9-14,16H2,(H,24,27,28);4-13H,2-3H2,1H3;4-5,8,10,15H,1-3,6-7,9,11H2,(H,19,22,23);10H,4-7H2,1-3H3.

What are the key properties of tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione?

tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1973.40 g/mol, XLogP of 13.77, 32 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl piperazine-1-carboxylate;5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanal;3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propanal;3-[6-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(5-piperidin-1-ylpentoxy)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 157273958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).