5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione

C26H29N5O3 — CID 155553480

IUPAC5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione
SMILESCC1C(=O)N(c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)C(=O)N1CCN1CCCCC1
InChIInChI=1S/C26H29N5O3/c1-18-25(33)31(26(34)30(18)15-14-29-12-5-2-6-13-29)20-9-7-8-19(16-20)17-23-21-10-3-4-11-22(21)24(32)28-27-23/h3-4,7-11,16,18H,2,5-6,12-15,17H2,1H3,(H,28,32)
InChIKeyZWIJIYBVDHELPS-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.16
Rot. Bonds6

About 5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione

5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione (PubChem CID 155553480) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione
PubChem CID155553480
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione
SMILESCC1C(=O)N(c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)C(=O)N1CCN1CCCCC1
InChIInChI=1S/C26H29N5O3/c1-18-25(33)31(26(34)30(18)15-14-29-12-5-2-6-13-29)20-9-7-8-19(16-20)17-23-21-10-3-4-11-22(21)24(32)28-27-23/h3-4,7-11,16,18H,2,5-6,12-15,17H2,1H3,(H,28,32)
InChIKeyZWIJIYBVDHELPS-UHFFFAOYSA-N
XLogP3.16
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione?
The IUPAC name of 5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione (CID 155553480) is 5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione is CC1C(=O)N(c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)C(=O)N1CCN1CCCCC1.
What is the InChIKey of 5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione?
The InChIKey is ZWIJIYBVDHELPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-18-25(33)31(26(34)30(18)15-14-29-12-5-2-6-13-29)20-9-7-8-19(16-20)17-23-21-10-3-4-11-22(21)24(32)28-27-23/h3-4,7-11,16,18H,2,5-6,12-15,17H2,1H3,(H,28,32).
What are the key properties of 5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione?
5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione has a molecular weight of 459.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 155553480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).