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

C39H40FN9O4 — CID 146410662

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione
SMILES[H]/N=C(/C=C\C1NC=C(c2cccc(N3CCC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)n2)N1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C39H40FN9O4/c40-24-5-1-4-23(20-24)31-7-3-17-48(31)33(41)12-13-34-42-22-30(44-34)29-6-2-8-35(45-29)47-18-15-25(16-19-47)43-26-9-10-27-28(21-26)39(53)49(38(27)52)32-11-14-36(50)46-37(32)51/h1-2,4-6,8-10,12-13,20-22,25,31-32,34,41-44H,3,7,11,14-19H2,(H,46,50,51)/b13-12-,41-33-/t31-,32?,34?/m1/s1
InChIKeyWIWBOWOGQILURM-JKFJVMAFSA-N
MW717.81 g/mol
LogP3.89
Rot. Bonds8

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

2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione (PubChem CID 146410662) has the molecular formula C39H40FN9O4 and a molecular weight of 717.81 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione
PubChem CID146410662
Molecular FormulaC39H40FN9O4
Molecular Weight717.81 g/mol
Exact Mass717.32
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione
SMILES[H]/N=C(/C=C\C1NC=C(c2cccc(N3CCC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)n2)N1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C39H40FN9O4/c40-24-5-1-4-23(20-24)31-7-3-17-48(31)33(41)12-13-34-42-22-30(44-34)29-6-2-8-35(45-29)47-18-15-25(16-19-47)43-26-9-10-27-28(21-26)39(53)49(38(27)52)32-11-14-36(50)46-37(32)51/h1-2,4-6,8-10,12-13,20-22,25,31-32,34,41-44H,3,7,11,14-19H2,(H,46,50,51)/b13-12-,41-33-/t31-,32?,34?/m1/s1
InChIKeyWIWBOWOGQILURM-JKFJVMAFSA-N
XLogP3.89
TPSA162.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.81
LogP ≤ 53.89
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 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione (CID 146410662) is 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione is [H]/N=C(/C=C\C1NC=C(c2cccc(N3CCC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)n2)N1)N1CCC[C@@H]1c1cccc(F)c1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione?
The InChIKey is WIWBOWOGQILURM-JKFJVMAFSA-N. The full InChI is InChI=1S/C39H40FN9O4/c40-24-5-1-4-23(20-24)31-7-3-17-48(31)33(41)12-13-34-42-22-30(44-34)29-6-2-8-35(45-29)47-18-15-25(16-19-47)43-26-9-10-27-28(21-26)39(53)49(38(27)52)32-11-14-36(50)46-37(32)51/h1-2,4-6,8-10,12-13,20-22,25,31-32,34,41-44H,3,7,11,14-19H2,(H,46,50,51)/b13-12-,41-33-/t31-,32?,34?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione has a molecular weight of 717.81 g/mol, XLogP of 3.89, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]piperidin-4-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 146410662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).