3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H45FN8O5 — CID 171098355

IUPAC3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC[C@@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Oc1cc(C)c(CN3CCC(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)cn1)C2
InChIInChI=1S/C42H45FN8O5/c1-3-42-18-29(22-51(42)35-17-33(47-48-39(35)45-23-42)30-5-4-6-32(43)38(30)53)56-37-15-24(2)28(19-44-37)20-49-13-11-25(12-14-49)26-7-8-27-21-50(41(55)31(27)16-26)34-9-10-36(52)46-40(34)54/h4-8,15-17,19,25,29,34,53H,3,9-14,18,20-23H2,1-2H3,(H,45,48)(H,46,52,54)/t29-,34?,42-/m1/s1
InChIKeyFCFVLBNWTLTTFP-ZNZJPPFLSA-N
MW760.87 g/mol
LogP5.06
Rot. Bonds8

About 3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171098355) has the molecular formula C42H45FN8O5 and a molecular weight of 760.87 g/mol. Its IUPAC name is 3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171098355
Molecular FormulaC42H45FN8O5
Molecular Weight760.87 g/mol
Exact Mass760.35
IUPAC Name3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC[C@@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Oc1cc(C)c(CN3CCC(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)cn1)C2
InChIInChI=1S/C42H45FN8O5/c1-3-42-18-29(22-51(42)35-17-33(47-48-39(35)45-23-42)30-5-4-6-32(43)38(30)53)56-37-15-24(2)28(19-44-37)20-49-13-11-25(12-14-49)26-7-8-27-21-50(41(55)31(27)16-26)34-9-10-36(52)46-40(34)54/h4-8,15-17,19,25,29,34,53H,3,9-14,18,20-23H2,1-2H3,(H,45,48)(H,46,52,54)/t29-,34?,42-/m1/s1
InChIKeyFCFVLBNWTLTTFP-ZNZJPPFLSA-N
XLogP5.06
TPSA153.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.87
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171098355) is 3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC[C@@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Oc1cc(C)c(CN3CCC(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)cn1)C2.
What is the InChIKey of 3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FCFVLBNWTLTTFP-ZNZJPPFLSA-N. The full InChI is InChI=1S/C42H45FN8O5/c1-3-42-18-29(22-51(42)35-17-33(47-48-39(35)45-23-42)30-5-4-6-32(43)38(30)53)56-37-15-24(2)28(19-44-37)20-49-13-11-25(12-14-49)26-7-8-27-21-50(41(55)31(27)16-26)34-9-10-36(52)46-40(34)54/h4-8,15-17,19,25,29,34,53H,3,9-14,18,20-23H2,1-2H3,(H,45,48)(H,46,52,54)/t29-,34?,42-/m1/s1.
What are the key properties of 3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 760.87 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[[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]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171098355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).