1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate

C53H59N10O11PS — CID 170929197

IUPAC1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate
SMILES[2H]C([2H])([2H])n1cc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2COC(C)OP(=O)(O)O)cc(Nc2ccc(N3CCN(C4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)C[C@@H]3C)cn2)c1=O
InChIInChI=1S/C53H59N10O11PS/c1-30-27-60(33-15-19-59(20-16-33)34-8-10-39-40(25-34)51(67)63(50(39)66)43-11-13-46(64)57-49(43)65)22-23-61(30)35-9-12-45(55-26-35)56-42-24-32(28-58(3)52(42)68)36-14-18-54-48(41(36)29-73-31(2)74-75(70,71)72)62-21-17-38-37-6-4-5-7-44(37)76-47(38)53(62)69/h8-10,12,14,18,24-26,28,30-31,33,43H,4-7,11,13,15-17,19-23,27,29H2,1-3H3,(H,55,56)(H,57,64,65)(H2,70,71,72)/t30-,31?,43-/m0/s1/i3D3
InChIKeyAGGAHDSXYGIOQJ-BJBZVRGMSA-N
MW1078.17 g/mol
LogP5.28
Rot. Bonds14

About 1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate

1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate (PubChem CID 170929197) has the molecular formula C53H59N10O11PS and a molecular weight of 1078.17 g/mol. Its IUPAC name is 1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate
PubChem CID170929197
Molecular FormulaC53H59N10O11PS
Molecular Weight1078.17 g/mol
Exact Mass1077.40
IUPAC Name1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate
SMILES[2H]C([2H])([2H])n1cc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2COC(C)OP(=O)(O)O)cc(Nc2ccc(N3CCN(C4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)C[C@@H]3C)cn2)c1=O
InChIInChI=1S/C53H59N10O11PS/c1-30-27-60(33-15-19-59(20-16-33)34-8-10-39-40(25-34)51(67)63(50(39)66)43-11-13-46(64)57-49(43)65)22-23-61(30)35-9-12-45(55-26-35)56-42-24-32(28-58(3)52(42)68)36-14-18-54-48(41(36)29-73-31(2)74-75(70,71)72)62-21-17-38-37-6-4-5-7-44(37)76-47(38)53(62)69/h8-10,12,14,18,24-26,28,30-31,33,43H,4-7,11,13,15-17,19-23,27,29H2,1-3H3,(H,55,56)(H,57,64,65)(H2,70,71,72)/t30-,31?,43-/m0/s1/i3D3
InChIKeyAGGAHDSXYGIOQJ-BJBZVRGMSA-N
XLogP5.28
TPSA249.38 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.17
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate with MolForge

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Related Compounds

2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione
CID 170929404
1-[3-[6-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate
CID 170929198
2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione
CID 170929294
1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate
CID 170929258
[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
CID 170929330
1-[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]ethyl dihydrogen phosphate
CID 170929263
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S)-4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione
CID 170929518
[3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
CID 170929508
[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(1-hydroxyethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
CID 174205852
(3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170929667
[3-[5-[(2S)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
CID 170929159
5-[(2S,4S)-4-[(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]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 170929606

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate?
The IUPAC name of 1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate (CID 170929197) is 1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate is [2H]C([2H])([2H])n1cc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2COC(C)OP(=O)(O)O)cc(Nc2ccc(N3CCN(C4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)C[C@@H]3C)cn2)c1=O.
What is the InChIKey of 1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate?
The InChIKey is AGGAHDSXYGIOQJ-BJBZVRGMSA-N. The full InChI is InChI=1S/C53H59N10O11PS/c1-30-27-60(33-15-19-59(20-16-33)34-8-10-39-40(25-34)51(67)63(50(39)66)43-11-13-46(64)57-49(43)65)22-23-61(30)35-9-12-45(55-26-35)56-42-24-32(28-58(3)52(42)68)36-14-18-54-48(41(36)29-73-31(2)74-75(70,71)72)62-21-17-38-37-6-4-5-7-44(37)76-47(38)53(62)69/h8-10,12,14,18,24-26,28,30-31,33,43H,4-7,11,13,15-17,19-23,27,29H2,1-3H3,(H,55,56)(H,57,64,65)(H2,70,71,72)/t30-,31?,43-/m0/s1/i3D3.
What are the key properties of 1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate?
1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate has a molecular weight of 1078.17 g/mol, XLogP of 5.28, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[[5-[(2S)-4-[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1-(trideuteriomethyl)-3-pyridinyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-3-pyridinyl]methoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 170929197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).