2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione

C39H43N9O8 — CID 146552991

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C39H43N9O8/c1-39(10-11-39)56-24-5-6-27-26(21-24)35(45-44-27)29-22-31(42-23-41-29)46-13-15-47(16-14-46)33(50)9-17-54-19-20-55-18-12-40-28-4-2-3-25-34(28)38(53)48(37(25)52)30-7-8-32(49)43-36(30)51/h2-6,21-23,30,40H,7-20H2,1H3,(H,44,45)(H,43,49,51)
InChIKeyYRMZGXNVTQEADN-UHFFFAOYSA-N
MW765.83 g/mol
LogP2.54
Rot. Bonds15

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 146552991) has the molecular formula C39H43N9O8 and a molecular weight of 765.83 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID146552991
Molecular FormulaC39H43N9O8
Molecular Weight765.83 g/mol
Exact Mass765.32
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C39H43N9O8/c1-39(10-11-39)56-24-5-6-27-26(21-24)35(45-44-27)29-22-31(42-23-41-29)46-13-15-47(16-14-46)33(50)9-17-54-19-20-55-18-12-40-28-4-2-3-25-34(28)38(53)48(37(25)52)30-7-8-32(49)43-36(30)51/h2-6,21-23,30,40H,7-20H2,1H3,(H,44,45)(H,43,49,51)
InChIKeyYRMZGXNVTQEADN-UHFFFAOYSA-N
XLogP2.54
TPSA201.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.83
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 146552991) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncn4)c3c2)CC1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is YRMZGXNVTQEADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N9O8/c1-39(10-11-39)56-24-5-6-27-26(21-24)35(45-44-27)29-22-31(42-23-41-29)46-13-15-47(16-14-46)33(50)9-17-54-19-20-55-18-12-40-28-4-2-3-25-34(28)38(53)48(37(25)52)30-7-8-32(49)43-36(30)51/h2-6,21-23,30,40H,7-20H2,1H3,(H,44,45)(H,43,49,51).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 765.83 g/mol, XLogP of 2.54, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 146552991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).