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

C41H44FN9O5 — CID 171590107

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

(3S)-3-[5-[4-[[6-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171590107) has the molecular formula C41H44FN9O5 and a molecular weight of 761.86 g/mol. Its IUPAC name is (3S)-3-[5-[4-[[6-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[4-[[6-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171590107
• Molecular Formula: C41H44FN9O5
• Molecular Weight: 761.86 g/mol
• Exact Mass: 761.34
• IUPAC Name: (3S)-3-[5-[4-[[6-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC[C@@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Oc1cc(C)c(CN3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5)CC3)cn1)C2
• InChI: InChI=1S/C41H44FN9O5/c1-3-41-18-28(22-51(41)34-17-32(46-47-38(34)44-23-41)29-5-4-6-31(42)37(29)53)56-36-15-24(2)26(19-43-36)20-48-11-13-49(14-12-48)27-8-7-25-21-50(40(55)30(25)16-27)33-9-10-35(52)45-39(33)54/h4-8,15-17,19,28,33,53H,3,9-14,18,20-23H2,1-2H3,(H,44,47)(H,45,52,54)/t28-,33+,41-/m1/s1
• InChIKey: KFQJDMYXPQCFCK-JGZLKNPGSA-N
• XLogP: 4.01
• TPSA: 156.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.86
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
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 (3S)-3-[5-[4-[[6-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[4-[[6-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171590107) is (3S)-3-[5-[4-[[6-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[5-[4-[[6-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC[C@@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Oc1cc(C)c(CN3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5)CC3)cn1)C2.

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

The InChIKey is KFQJDMYXPQCFCK-JGZLKNPGSA-N. The full InChI is InChI=1S/C41H44FN9O5/c1-3-41-18-28(22-51(41)34-17-32(46-47-38(34)44-23-41)29-5-4-6-31(42)37(29)53)56-36-15-24(2)26(19-43-36)20-48-11-13-49(14-12-48)27-8-7-25-21-50(40(55)30(25)16-27)33-9-10-35(52)45-39(33)54/h4-8,15-17,19,28,33,53H,3,9-14,18,20-23H2,1-2H3,(H,44,47)(H,45,52,54)/t28-,33+,41-/m1/s1.

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

(3S)-3-[5-[4-[[6-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 761.86 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[4-[[6-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171590107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).