2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione

C43H47FN10O5 — CID 146410978

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCOCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C43H47FN10O5/c44-29-6-1-5-28(25-29)35-8-3-17-53(35)37(45)13-14-38-47-27-34(48-38)33-7-2-9-39(49-33)52-20-18-51(19-21-52)22-24-59-23-4-16-46-30-10-11-31-32(26-30)43(58)54(42(31)57)36-12-15-40(55)50-41(36)56/h1-2,5-7,9-11,13-14,25-27,35-36,45-46H,3-4,8,12,15-24H2,(H,47,48)(H,50,55,56)/b14-13-,45-37-/t35-,36?/m1/s1
InChIKeyJTQGAEQJCBFVIU-IFDCJTIASA-N
MW802.91 g/mol
LogP4.48
Rot. Bonds14

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione (PubChem CID 146410978) has the molecular formula C43H47FN10O5 and a molecular weight of 802.91 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione
PubChem CID146410978
Molecular FormulaC43H47FN10O5
Molecular Weight802.91 g/mol
Exact Mass802.37
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCOCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C43H47FN10O5/c44-29-6-1-5-28(25-29)35-8-3-17-53(35)37(45)13-14-38-47-27-34(48-38)33-7-2-9-39(49-33)52-20-18-51(19-21-52)22-24-59-23-4-16-46-30-10-11-31-32(26-30)43(58)54(42(31)57)36-12-15-40(55)50-41(36)56/h1-2,5-7,9-11,13-14,25-27,35-36,45-46H,3-4,8,12,15-24H2,(H,47,48)(H,50,55,56)/b14-13-,45-37-/t35-,36?/m1/s1
InChIKeyJTQGAEQJCBFVIU-IFDCJTIASA-N
XLogP4.48
TPSA179.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.91
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione (CID 146410978) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCOCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione?
The InChIKey is JTQGAEQJCBFVIU-IFDCJTIASA-N. The full InChI is InChI=1S/C43H47FN10O5/c44-29-6-1-5-28(25-29)35-8-3-17-53(35)37(45)13-14-38-47-27-34(48-38)33-7-2-9-39(49-33)52-20-18-51(19-21-52)22-24-59-23-4-16-46-30-10-11-31-32(26-30)43(58)54(42(31)57)36-12-15-40(55)50-41(36)56/h1-2,5-7,9-11,13-14,25-27,35-36,45-46H,3-4,8,12,15-24H2,(H,47,48)(H,50,55,56)/b14-13-,45-37-/t35-,36?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione has a molecular weight of 802.91 g/mol, XLogP of 4.48, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 146410978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).