3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide

C79H111FN14O17 — CID 161405984

About 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide

3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide (PubChem CID 161405984) has the molecular formula C79H111FN14O17 and a molecular weight of 1548.84 g/mol. Its IUPAC name is 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide.

Molecular Properties

• Compound Name: 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide
• PubChem CID: 161405984
• Molecular Formula: C79H111FN14O17
• Molecular Weight: 1548.84 g/mol
• Exact Mass: 1547.83
• IUPAC Name: 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3c2ccn3C)cc(OC)c1CN(C)CC(=O)NCCCCCCCCC(=O)N1CCN(C2CCC(=O)NC2=O)C(=O)C1.COc1cc(-c2cn(C)c(=O)c3c2ccn3C)cc(OC)c1CN(C)CC(=O)O.NCCCCCCCCC(=O)N1CCN(C2CCC(=O)NC2=O)C(=O)C1.[2H]CF
• InChI: InChI=1S/C39H53N7O8.C21H25N3O5.C18H30N4O4.CH3F/c1-42(22-29-31(53-4)20-26(21-32(29)54-5)28-23-44(3)39(52)37-27(28)15-17-43(37)2)24-34(48)40-16-11-9-7-6-8-10-12-35(49)45-18-19-46(36(50)25-45)30-13-14-33(47)41-38(30)51;1-22(12-19(25)26)10-16-17(28-4)8-13(9-18(16)29-5)15-11-24(3)21(27)20-14(15)6-7-23(20)2;19-10-6-4-2-1-3-5-7-16(24)21-11-12-22(17(25)13-21)14-8-9-15(23)20-18(14)26;1-2/h15,17,20-21,23,30H,6-14,16,18-19,22,24-25H2,1-5H3,(H,40,48)(H,41,47,51);6-9,11H,10,12H2,1-5H3,(H,25,26);14H,1-13,19H2,(H,20,23,26);1H3/i;;;1D
• InChIKey: VUVNSYLHAVQCEK-PBJKEDEQSA-N
• XLogP: 5.13
• TPSA: 363.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1548.84
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide?

The IUPAC name of 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide (CID 161405984) is 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide.

What is the SMILES notation for 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide?

The canonical SMILES for 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide is COc1cc(-c2cn(C)c(=O)c3c2ccn3C)cc(OC)c1CN(C)CC(=O)NCCCCCCCCC(=O)N1CCN(C2CCC(=O)NC2=O)C(=O)C1.COc1cc(-c2cn(C)c(=O)c3c2ccn3C)cc(OC)c1CN(C)CC(=O)O.NCCCCCCCCC(=O)N1CCN(C2CCC(=O)NC2=O)C(=O)C1.[2H]CF.

What is the InChIKey of 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide?

The InChIKey is VUVNSYLHAVQCEK-PBJKEDEQSA-N. The full InChI is InChI=1S/C39H53N7O8.C21H25N3O5.C18H30N4O4.CH3F/c1-42(22-29-31(53-4)20-26(21-32(29)54-5)28-23-44(3)39(52)37-27(28)15-17-43(37)2)24-34(48)40-16-11-9-7-6-8-10-12-35(49)45-18-19-46(36(50)25-45)30-13-14-33(47)41-38(30)51;1-22(12-19(25)26)10-16-17(28-4)8-13(9-18(16)29-5)15-11-24(3)21(27)20-14(15)6-7-23(20)2;19-10-6-4-2-1-3-5-7-16(24)21-11-12-22(17(25)13-21)14-8-9-15(23)20-18(14)26;1-2/h15,17,20-21,23,30H,6-14,16,18-19,22,24-25H2,1-5H3,(H,40,48)(H,41,47,51);6-9,11H,10,12H2,1-5H3,(H,25,26);14H,1-13,19H2,(H,20,23,26);1H3/i;;;1D.

What are the key properties of 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide?

3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide has a molecular weight of 1548.84 g/mol, XLogP of 5.13, 33 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(9-aminononanoyl)-2-oxopiperazin-1-yl]piperidine-2,6-dione;deuterio(fluoro)methane;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid;2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]-N-[9-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-9-oxononyl]acetamide is sourced from PubChem (CID 161405984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).