ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H53N9O5 — CID 177324367

About ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177324367) has the molecular formula C44H53N9O5 and a molecular weight of 787.97 g/mol. Its IUPAC name is ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177324367
• Molecular Formula: C44H53N9O5
• Molecular Weight: 787.97 g/mol
• Exact Mass: 787.42
• IUPAC Name: ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC.CCC12CC(Oc3ncc(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)cc3C)CN1c1cc(-c3ccccc3O)nnc1N(C)C2
• InChI: InChI=1S/C42H47N9O5.C2H6/c1-4-42-20-30(24-51(42)35-19-33(31-7-5-6-8-36(31)52)45-46-38(35)47(3)25-42)56-40-26(2)17-27(21-43-40)22-48-13-15-49(16-14-48)29-10-9-28-23-50(41(55)32(28)18-29)34-11-12-37(53)44-39(34)54;1-2/h5-10,17-19,21,30,34,52H,4,11-16,20,22-25H2,1-3H3,(H,44,53,54);1-2H3
• InChIKey: CBLIWCNMGGGOMB-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 147.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.97
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177324367) is ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC.CCC12CC(Oc3ncc(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)cc3C)CN1c1cc(-c3ccccc3O)nnc1N(C)C2.

What is the InChIKey of ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CBLIWCNMGGGOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O5.C2H6/c1-4-42-20-30(24-51(42)35-19-33(31-7-5-6-8-36(31)52)45-46-38(35)47(3)25-42)56-40-26(2)17-27(21-43-40)22-48-13-15-49(16-14-48)29-10-9-28-23-50(41(55)32(28)18-29)34-11-12-37(53)44-39(34)54;1-2/h5-10,17-19,21,30,34,52H,4,11-16,20,22-25H2,1-3H3,(H,44,53,54);1-2H3.

What are the key properties of ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 787.97 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[5-[4-[[6-[[6-ethyl-12-(2-hydroxyphenyl)-8-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177324367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).