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

C40H45FN10O3 — CID 146410856

IUPAC3-[5-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[H]/N=C(/C=C\C1NC=C(c2cccc(N3CCN(CCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)n2)N1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C40H45FN10O3/c41-28-5-1-4-26(22-28)33-7-3-16-50(33)35(42)12-13-36-44-24-32(45-36)31-6-2-8-37(46-31)49-20-18-48(19-21-49)17-15-43-29-10-9-27-25-51(40(54)30(27)23-29)34-11-14-38(52)47-39(34)53/h1-2,4-6,8-10,12-13,22-24,33-34,36,42-45H,3,7,11,14-21,25H2,(H,47,52,53)/b13-12-,42-35-/t33-,34?,36?/m1/s1
InChIKeyUIVAOERFFVYLKX-QSHIPMGQSA-N
MW732.87 g/mol
LogP3.40
Rot. Bonds10

About 3-[5-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146410856) has the molecular formula C40H45FN10O3 and a molecular weight of 732.87 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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146410856
Molecular FormulaC40H45FN10O3
Molecular Weight732.87 g/mol
Exact Mass732.37
IUPAC Name3-[5-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[H]/N=C(/C=C\C1NC=C(c2cccc(N3CCN(CCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)n2)N1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C40H45FN10O3/c41-28-5-1-4-26(22-28)33-7-3-16-50(33)35(42)12-13-36-44-24-32(45-36)31-6-2-8-37(46-31)49-20-18-48(19-21-49)17-15-43-29-10-9-27-25-51(40(54)30(27)23-29)34-11-14-38(52)47-39(34)53/h1-2,4-6,8-10,12-13,22-24,33-34,36,42-45H,3,7,11,14-21,25H2,(H,47,52,53)/b13-12-,42-35-/t33-,34?,36?/m1/s1
InChIKeyUIVAOERFFVYLKX-QSHIPMGQSA-N
XLogP3.40
TPSA149.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.87
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146410856) is 3-[5-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [H]/N=C(/C=C\C1NC=C(c2cccc(N3CCN(CCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)n2)N1)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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UIVAOERFFVYLKX-QSHIPMGQSA-N. The full InChI is InChI=1S/C40H45FN10O3/c41-28-5-1-4-26(22-28)33-7-3-16-50(33)35(42)12-13-36-44-24-32(45-36)31-6-2-8-37(46-31)49-20-18-48(19-21-49)17-15-43-29-10-9-27-25-51(40(54)30(27)23-29)34-11-14-38(52)47-39(34)53/h1-2,4-6,8-10,12-13,22-24,33-34,36,42-45H,3,7,11,14-21,25H2,(H,47,52,53)/b13-12-,42-35-/t33-,34?,36?/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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 732.87 g/mol, XLogP of 3.40, 10 rotatable bonds, 5 hydrogen bond donors, and 10 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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).