5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione

C27H26N4O4 — CID 143512863

IUPAC5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione
SMILESC/N=C/C=C\C(C)C#Cc1ccc(C2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C27H26N4O4/c1-18(5-4-14-28-2)6-7-19-8-11-21(12-9-19)27(25(33)29-26(34)30-27)17-31-16-20-10-13-22(35-3)15-23(20)24(31)32/h4-5,8-15,18H,16-17H2,1-3H3,(H2,29,30,33,34)/b5-4-,28-14+
InChIKeyZTYJJYLBLIWDEW-SPKXURJASA-N
MW470.53 g/mol
LogP2.63
Rot. Bonds6

About 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione (PubChem CID 143512863) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione
PubChem CID143512863
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione
SMILESC/N=C/C=C\C(C)C#Cc1ccc(C2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C27H26N4O4/c1-18(5-4-14-28-2)6-7-19-8-11-21(12-9-19)27(25(33)29-26(34)30-27)17-31-16-20-10-13-22(35-3)15-23(20)24(31)32/h4-5,8-15,18H,16-17H2,1-3H3,(H2,29,30,33,34)/b5-4-,28-14+
InChIKeyZTYJJYLBLIWDEW-SPKXURJASA-N
XLogP2.63
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(R)-5-((4-fluorophenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 17754304
(R)-5-((3-fluorophenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 17754779
(R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-2,5-dioxoimidazolidin-4-yl)ethynyl)benzonitrile
CID 17754781
(R)-5-(4-fluorophenyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 46845559
(R)-5-((3-isopropylphenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52941256
(R)-5-((2-fluorophenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52942483
(R)-4-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-2,5-dioxoimidazolidin-4-yl)ethynyl)benzamide
CID 52942509
(R)-5-((4-((4-ethylpiperazin-1-yl)(hydroxyimino)methyl)phenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52943632
(R)-5-((4-acetylphenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52944923
(R)-5-((4-((4-ethylpiperazin-1-yl)methyl)phenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52947303
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-((4-methoxyphenyl)ethynyl)imidazolidine-2,4-dione
CID 52947338
(R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-2,5-dioxoimidazolidin-4-yl)ethynyl)benzamide
CID 52947372

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione (CID 143512863) is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione is C/N=C/C=C\C(C)C#Cc1ccc(C2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione?
The InChIKey is ZTYJJYLBLIWDEW-SPKXURJASA-N. The full InChI is InChI=1S/C27H26N4O4/c1-18(5-4-14-28-2)6-7-19-8-11-21(12-9-19)27(25(33)29-26(34)30-27)17-31-16-20-10-13-22(35-3)15-23(20)24(31)32/h4-5,8-15,18H,16-17H2,1-3H3,(H2,29,30,33,34)/b5-4-,28-14+.
What are the key properties of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione?
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione has a molecular weight of 470.53 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[(Z)-3-methyl-6-methyliminohex-4-en-1-ynyl]phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143512863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).