2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione

C48H47FN10O5 — CID 146410369

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione
SMILESCOc1ccc(CN(CCN2CCN(c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)CC2)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C48H47FN10O5/c1-64-35-13-10-31(11-14-35)30-56(34-12-15-36-37(28-34)48(63)58(47(36)62)40-16-19-45(60)52-46(40)61)26-23-54-21-24-55(25-22-54)43-9-3-7-38(51-43)41-29-50-42-17-18-44(53-59(41)42)57-20-4-8-39(57)32-5-2-6-33(49)27-32/h2-3,5-7,9-15,17-18,27-29,39-40H,4,8,16,19-26,30H2,1H3,(H,52,60,61)/t39-,40?/m1/s1
InChIKeyFBMJFOURBNNITP-IPVUVHESSA-N
MW862.97 g/mol
LogP5.51
Rot. Bonds12

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione (PubChem CID 146410369) has the molecular formula C48H47FN10O5 and a molecular weight of 862.97 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione
PubChem CID146410369
Molecular FormulaC48H47FN10O5
Molecular Weight862.97 g/mol
Exact Mass862.37
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione
SMILESCOc1ccc(CN(CCN2CCN(c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)CC2)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C48H47FN10O5/c1-64-35-13-10-31(11-14-35)30-56(34-12-15-36-37(28-34)48(63)58(47(36)62)40-16-19-45(60)52-46(40)61)26-23-54-21-24-55(25-22-54)43-9-3-7-38(51-43)41-29-50-42-17-18-44(53-59(41)42)57-20-4-8-39(57)32-5-2-6-33(49)27-32/h2-3,5-7,9-15,17-18,27-29,39-40H,4,8,16,19-26,30H2,1H3,(H,52,60,61)/t39-,40?/m1/s1
InChIKeyFBMJFOURBNNITP-IPVUVHESSA-N
XLogP5.51
TPSA148.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.97
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione (CID 146410369) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione is COc1ccc(CN(CCN2CCN(c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)CC2)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione?
The InChIKey is FBMJFOURBNNITP-IPVUVHESSA-N. The full InChI is InChI=1S/C48H47FN10O5/c1-64-35-13-10-31(11-14-35)30-56(34-12-15-36-37(28-34)48(63)58(47(36)62)40-16-19-45(60)52-46(40)61)26-23-54-21-24-55(25-22-54)43-9-3-7-38(51-43)41-29-50-42-17-18-44(53-59(41)42)57-20-4-8-39(57)32-5-2-6-33(49)27-32/h2-3,5-7,9-15,17-18,27-29,39-40H,4,8,16,19-26,30H2,1H3,(H,52,60,61)/t39-,40?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione has a molecular weight of 862.97 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-[(4-methoxyphenyl)methyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 146410369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).