3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H42FN9O4 — CID 146411091

IUPAC3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C40H42FN9O4/c41-28-5-1-4-26(22-28)33-7-3-15-49(33)35(42)12-13-36-43-24-32(44-36)31-6-2-8-37(45-31)48-18-16-47(17-19-48)20-21-54-29-10-9-27-25-50(40(53)30(27)23-29)34-11-14-38(51)46-39(34)52/h1-2,4-6,8-10,12-13,22-24,33-34,42H,3,7,11,14-21,25H2,(H,43,44)(H,46,51,52)/b13-12-,42-35-
InChIKeyFOKHJDXONMHWLG-RTRFCYLLSA-N
MW731.83 g/mol
LogP4.40
Rot. Bonds10

About 3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146411091) 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-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146411091
Molecular FormulaC40H42FN9O4
Molecular Weight731.83 g/mol
Exact Mass731.33
IUPAC Name3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C40H42FN9O4/c41-28-5-1-4-26(22-28)33-7-3-15-49(33)35(42)12-13-36-43-24-32(44-36)31-6-2-8-37(45-31)48-18-16-47(17-19-48)20-21-54-29-10-9-27-25-50(40(53)30(27)23-29)34-11-14-38(51)46-39(34)52/h1-2,4-6,8-10,12-13,22-24,33-34,42H,3,7,11,14-21,25H2,(H,43,44)(H,46,51,52)/b13-12-,42-35-
InChIKeyFOKHJDXONMHWLG-RTRFCYLLSA-N
XLogP4.40
TPSA150.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.83
LogP ≤ 54.40
H-Bond Donors ≤ 53
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-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146411091) is 3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)n2)[nH]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of 3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FOKHJDXONMHWLG-RTRFCYLLSA-N. The full InChI is InChI=1S/C40H42FN9O4/c41-28-5-1-4-26(22-28)33-7-3-15-49(33)35(42)12-13-36-43-24-32(44-36)31-6-2-8-37(45-31)48-18-16-47(17-19-48)20-21-54-29-10-9-27-25-50(40(53)30(27)23-29)34-11-14-38(51)46-39(34)52/h1-2,4-6,8-10,12-13,22-24,33-34,42H,3,7,11,14-21,25H2,(H,43,44)(H,46,51,52)/b13-12-,42-35-.
What are the key properties of 3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 731.83 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 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-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146411091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).