3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H42FN9O4 — CID 146410985

IUPAC3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C40H42FN9O4/c41-27-5-1-4-26(23-27)32-7-3-16-49(32)34(42)12-13-35-43-24-31(44-35)30-6-2-8-36(45-30)48-20-18-47(19-21-48)17-15-25-9-10-28-29(22-25)40(54)50(39(28)53)33-11-14-37(51)46-38(33)52/h1-2,4-6,8-10,12-13,22-24,32-33,39,42,53H,3,7,11,14-21H2,(H,43,44)(H,46,51,52)/b13-12-,42-34-/t32-,33?,39?/m1/s1
InChIKeyOXQBGLQNTKAPQC-ADRNFAAGSA-N
MW731.83 g/mol
LogP4.05
Rot. Bonds9

About 3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146410985) has the molecular formula C40H42FN9O4 and a molecular weight of 731.83 g/mol. Its IUPAC name is 3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146410985
Molecular FormulaC40H42FN9O4
Molecular Weight731.83 g/mol
Exact Mass731.33
IUPAC Name3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C40H42FN9O4/c41-27-5-1-4-26(23-27)32-7-3-16-49(32)34(42)12-13-35-43-24-31(44-35)30-6-2-8-36(45-30)48-20-18-47(19-21-48)17-15-25-9-10-28-29(22-25)40(54)50(39(28)53)33-11-14-37(51)46-38(33)52/h1-2,4-6,8-10,12-13,22-24,32-33,39,42,53H,3,7,11,14-21H2,(H,43,44)(H,46,51,52)/b13-12-,42-34-/t32-,33?,39?/m1/s1
InChIKeyOXQBGLQNTKAPQC-ADRNFAAGSA-N
XLogP4.05
TPSA161.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.83
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146410985) is 3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.
What is the InChIKey of 3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OXQBGLQNTKAPQC-ADRNFAAGSA-N. The full InChI is InChI=1S/C40H42FN9O4/c41-27-5-1-4-26(23-27)32-7-3-16-49(32)34(42)12-13-35-43-24-31(44-35)30-6-2-8-36(45-30)48-20-18-47(19-21-48)17-15-25-9-10-28-29(22-25)40(54)50(39(28)53)33-11-14-37(51)46-38(33)52/h1-2,4-6,8-10,12-13,22-24,32-33,39,42,53H,3,7,11,14-21H2,(H,43,44)(H,46,51,52)/b13-12-,42-34-/t32-,33?,39?/m1/s1.
What are the key properties of 3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 731.83 g/mol, XLogP of 4.05, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[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]ethyl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).