2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

C48H55N11O6 — CID 176841459

About 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 176841459) has the molecular formula C48H55N11O6 and a molecular weight of 890.09 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 176841459
• Molecular Formula: C48H55N11O6
• Molecular Weight: 890.09 g/mol
• Exact Mass: 889.48
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: [2H]C1([2H])N(CC2CCN(Cc3ccc4nc5n(c4c3)C[C@H](C)CCCOc3c(cnn3C)-c3cc(cc(C)n3)C(=O)N5)CC2)C([2H])([2H])C([2H])([2H])N(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1([2H])[2H]
• InChI: InChI=1S/C48H55N11O6/c1-29-5-4-20-65-47-37(25-49-54(47)3)39-23-33(21-30(2)50-39)43(61)53-48-51-38-9-6-32(22-41(38)58(48)26-29)28-55-14-12-31(13-15-55)27-56-16-18-57(19-17-56)34-7-8-35-36(24-34)46(64)59(45(35)63)40-10-11-42(60)52-44(40)62/h6-9,21-25,29,31,40H,4-5,10-20,26-28H2,1-3H3,(H,51,53,61)(H,52,60,62)/t29-,40?/m1/s1/i16D2,17D2,18D2,19D2
• InChIKey: NFVUCPYASQUFNO-MATRXRHCSA-N
• XLogP: 4.64
• TPSA: 180.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.09
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 176841459) is 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is [2H]C1([2H])N(CC2CCN(Cc3ccc4nc5n(c4c3)C[C@H](C)CCCOc3c(cnn3C)-c3cc(cc(C)n3)C(=O)N5)CC2)C([2H])([2H])C([2H])([2H])N(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1([2H])[2H].

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is NFVUCPYASQUFNO-MATRXRHCSA-N. The full InChI is InChI=1S/C48H55N11O6/c1-29-5-4-20-65-47-37(25-49-54(47)3)39-23-33(21-30(2)50-39)43(61)53-48-51-38-9-6-32(22-41(38)58(48)26-29)28-55-14-12-31(13-15-55)27-56-16-18-57(19-17-56)34-7-8-35-36(24-34)46(64)59(45(35)63)40-10-11-42(60)52-44(40)62/h6-9,21-25,29,31,40H,4-5,10-20,26-28H2,1-3H3,(H,51,53,61)(H,52,60,62)/t29-,40?/m1/s1/i16D2,17D2,18D2,19D2.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 890.09 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2,2,3,3,5,5,6,6-octadeuterio-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 176841459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).