(5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione

C53H57N11O8 — CID 168987718

About (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione

(5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione (PubChem CID 168987718) has the molecular formula C53H57N11O8 and a molecular weight of 976.11 g/mol. Its IUPAC name is (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione.

Molecular Properties

• Compound Name: (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione
• PubChem CID: 168987718
• Molecular Formula: C53H57N11O8
• Molecular Weight: 976.11 g/mol
• Exact Mass: 975.44
• IUPAC Name: (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione
• SMILES: C[C@H]1CN([C@H]2CCN3c4cc5c(cc4OC[C@@H]3C2)C(=O)N(C2CCC(=O)NC2=O)C5=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C53H57N11O8/c1-29-25-59(32-10-12-61-34(19-32)28-72-44-21-37-36(20-41(44)61)49(68)64(50(37)69)40-6-8-46(66)57-48(40)67)13-14-60(29)33-5-7-45(55-24-33)56-39-17-31(26-58(4)51(39)70)35-9-11-54-47(38(35)27-65)63-16-15-62-42(52(63)71)18-30-22-53(2,3)23-43(30)62/h5,7,9,11,17-18,20-21,24,26,29,32,34,40,65H,6,8,10,12-16,19,22-23,25,27-28H2,1-4H3,(H,55,56)(H,57,66,67)/t29-,32-,34-,40?/m0/s1
• InChIKey: FPZCQAVSRZFNPU-FAZJRRTQSA-N
• XLogP: 4.01
• TPSA: 207.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.11
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione?

The IUPAC name of (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione (CID 168987718) is (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione.

What is the SMILES notation for (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione?

The canonical SMILES for (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione is C[C@H]1CN([C@H]2CCN3c4cc5c(cc4OC[C@@H]3C2)C(=O)N(C2CCC(=O)NC2=O)C5=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione?

The InChIKey is FPZCQAVSRZFNPU-FAZJRRTQSA-N. The full InChI is InChI=1S/C53H57N11O8/c1-29-25-59(32-10-12-61-34(19-32)28-72-44-21-37-36(20-41(44)61)49(68)64(50(37)69)40-6-8-46(66)57-48(40)67)13-14-60(29)33-5-7-45(55-24-33)56-39-17-31(26-58(4)51(39)70)35-9-11-54-47(38(35)27-65)63-16-15-62-42(52(63)71)18-30-22-53(2,3)23-43(30)62/h5,7,9,11,17-18,20-21,24,26,29,32,34,40,65H,6,8,10,12-16,19,22-23,25,27-28H2,1-4H3,(H,55,56)(H,57,66,67)/t29-,32-,34-,40?/m0/s1.

What are the key properties of (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione?

(5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione has a molecular weight of 976.11 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione is sourced from PubChem (CID 168987718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).