5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

C30H28FN7O4 — CID 75171683

IUPAC5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C30H28FN7O4/c1-42-24-5-3-21-17-38(27(39)25(21)26(24)31)19-30(28(40)34-29(41)35-30)9-6-20-2-4-22(33-16-20)18-36-12-14-37(15-13-36)23-7-10-32-11-8-23/h2-5,7-8,10-11,16H,12-15,17-19H2,1H3,(H2,34,35,40,41)
InChIKeyOLTZXHFVBSAVFE-UHFFFAOYSA-N
MW569.60 g/mol
LogP1.53
Rot. Bonds6

About 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 75171683) has the molecular formula C30H28FN7O4 and a molecular weight of 569.60 g/mol. Its IUPAC name is 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
PubChem CID75171683
Molecular FormulaC30H28FN7O4
Molecular Weight569.60 g/mol
Exact Mass569.22
IUPAC Name5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C30H28FN7O4/c1-42-24-5-3-21-17-38(27(39)25(21)26(24)31)19-30(28(40)34-29(41)35-30)9-6-20-2-4-22(33-16-20)18-36-12-14-37(15-13-36)23-7-10-32-11-8-23/h2-5,7-8,10-11,16H,12-15,17-19H2,1H3,(H2,34,35,40,41)
InChIKeyOLTZXHFVBSAVFE-UHFFFAOYSA-N
XLogP1.53
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.60
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-3-yl)phenyl)imidazolidine-2,4-dione
CID 46934000
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(pyridin-3-ylethynyl)imidazolidine-2,4-dione
CID 17754305
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(pyrazin-2-yl)imidazolidine-2,4-dione
CID 46881608
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(2-methylpyridin-4-yl)phenyl)imidazolidine-2,4-dione
CID 46933694
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-2-yl)phenyl)imidazolidine-2,4-dione
CID 49865044
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-4-yl)phenyl)imidazolidine-2,4-dione
CID 49865045
(R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52941250
(R)-5-((1H-indol-5-yl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52941303
(R)-5-((1H-indol-6-yl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52942531
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-((6-((1-methylpiperidin-4-yl)methyl)pyridin-3-yl)ethynyl)imidazolidine-2,4-dione
CID 52944849
(R)-5-((6-((4-ethylpiperazin-1-yl)(hydroxyimino)methyl)pyridin-3-yl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 136032622
5-(4-fluorophenyl)-5-[(6-methoxy-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl)methyl]imidazolidine-2,4-dione
CID 24873286

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 75171683) is 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)NC(=O)NC1=O)C2.
What is the InChIKey of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is OLTZXHFVBSAVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O4/c1-42-24-5-3-21-17-38(27(39)25(21)26(24)31)19-30(28(40)34-29(41)35-30)9-6-20-2-4-22(33-16-20)18-36-12-14-37(15-13-36)23-7-10-32-11-8-23/h2-5,7-8,10-11,16H,12-15,17-19H2,1H3,(H2,34,35,40,41).
What are the key properties of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 569.60 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75171683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).