2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C54H58N8O8S — CID 163667008

IUPAC2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESC=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5(C)CCC(=O)NC5=O)C6=O)CC4)cc3)cc2C1=C
InChIInChI=1S/C54H58N8O8S/c1-36(57-53-56-22-33-71-53)49(39-8-5-4-6-9-39)61-35-41-13-12-40(34-44(41)37(61)2)38-14-16-42(17-15-38)59-23-25-60(26-24-59)47(64)19-27-68-29-31-70-32-30-69-28-21-55-45-11-7-10-43-48(45)51(66)62(50(43)65)54(3)20-18-46(63)58-52(54)67/h4-17,22,33-34,49,55H,1-2,18-21,23-32,35H2,3H3,(H,56,57)(H,58,63,67)
InChIKeyIZIJTCGOBSORDO-UHFFFAOYSA-N
MW979.17 g/mol
LogP6.96
Rot. Bonds21

About 2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 163667008) has the molecular formula C54H58N8O8S and a molecular weight of 979.17 g/mol. Its IUPAC name is 2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID163667008
Molecular FormulaC54H58N8O8S
Molecular Weight979.17 g/mol
Exact Mass978.41
IUPAC Name2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESC=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5(C)CCC(=O)NC5=O)C6=O)CC4)cc3)cc2C1=C
InChIInChI=1S/C54H58N8O8S/c1-36(57-53-56-22-33-71-53)49(39-8-5-4-6-9-39)61-35-41-13-12-40(34-44(41)37(61)2)38-14-16-42(17-15-38)59-23-25-60(26-24-59)47(64)19-27-68-29-31-70-32-30-69-28-21-55-45-11-7-10-43-48(45)51(66)62(50(43)65)54(3)20-18-46(63)58-52(54)67/h4-17,22,33-34,49,55H,1-2,18-21,23-32,35H2,3H3,(H,56,57)(H,58,63,67)
InChIKeyIZIJTCGOBSORDO-UHFFFAOYSA-N
XLogP6.96
TPSA174.98 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.17
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 163667008) is 2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is C=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5(C)CCC(=O)NC5=O)C6=O)CC4)cc3)cc2C1=C.
What is the InChIKey of 2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is IZIJTCGOBSORDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N8O8S/c1-36(57-53-56-22-33-71-53)49(39-8-5-4-6-9-39)61-35-41-13-12-40(34-44(41)37(61)2)38-14-16-42(17-15-38)59-23-25-60(26-24-59)47(64)19-27-68-29-31-70-32-30-69-28-21-55-45-11-7-10-43-48(45)51(66)62(50(43)65)54(3)20-18-46(63)58-52(54)67/h4-17,22,33-34,49,55H,1-2,18-21,23-32,35H2,3H3,(H,56,57)(H,58,63,67).
What are the key properties of 2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 979.17 g/mol, XLogP of 6.96, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-[3-methylidene-2-[1-phenyl-2-(1,3-thiazol-2-ylamino)prop-2-enyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 163667008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).