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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H41FN10O5 — CID 146410345

IUPAC5-[[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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(C(=O)CNc4ccc5c(c4)C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C41H41FN10O5/c1-48-37(53)15-12-33(41(48)57)52-39(55)28-11-10-27(22-29(28)40(52)56)44-24-38(54)50-19-17-49(18-20-50)36-9-3-7-30(47-36)31-23-45-35(46-31)14-13-34(43)51-16-4-8-32(51)25-5-2-6-26(42)21-25/h2-3,5-7,9-11,13-14,21-23,32-33,43-44H,4,8,12,15-20,24H2,1H3,(H,45,46)/b14-13-,43-34-
InChIKeyVBAPJUZQSAWWAW-GDPVVHFTSA-N
MW772.84 g/mol
LogP3.94
Rot. Bonds9

About 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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 146410345) has the molecular formula C41H41FN10O5 and a molecular weight of 772.84 g/mol. Its IUPAC name is 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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID146410345
Molecular FormulaC41H41FN10O5
Molecular Weight772.84 g/mol
Exact Mass772.32
IUPAC Name5-[[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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(C(=O)CNc4ccc5c(c4)C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C41H41FN10O5/c1-48-37(53)15-12-33(41(48)57)52-39(55)28-11-10-27(22-29(28)40(52)56)44-24-38(54)50-19-17-49(18-20-50)36-9-3-7-30(47-36)31-23-45-35(46-31)14-13-34(43)51-16-4-8-32(51)25-5-2-6-26(42)21-25/h2-3,5-7,9-11,13-14,21-23,32-33,43-44H,4,8,12,15-20,24H2,1H3,(H,45,46)/b14-13-,43-34-
InChIKeyVBAPJUZQSAWWAW-GDPVVHFTSA-N
XLogP3.94
TPSA179.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.84
LogP ≤ 53.94
H-Bond Donors ≤ 53
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'}

Analyze 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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 146410345) is 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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(C(=O)CNc4ccc5c(c4)C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)n2)[nH]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of 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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VBAPJUZQSAWWAW-GDPVVHFTSA-N. The full InChI is InChI=1S/C41H41FN10O5/c1-48-37(53)15-12-33(41(48)57)52-39(55)28-11-10-27(22-29(28)40(52)56)44-24-38(54)50-19-17-49(18-20-50)36-9-3-7-30(47-36)31-23-45-35(46-31)14-13-34(43)51-16-4-8-32(51)25-5-2-6-26(42)21-25/h2-3,5-7,9-11,13-14,21-23,32-33,43-44H,4,8,12,15-20,24H2,1H3,(H,45,46)/b14-13-,43-34-.
What are the key properties of 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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 772.84 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-oxoethyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 146410345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).