2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide

C25H25N5O4 — CID 90490539

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C25H25N5O4/c31-22(16-29-23(32)19-9-3-4-10-20(19)24(29)33)26-15-21-17-7-1-2-8-18(17)25(34)30(27-21)14-13-28-11-5-6-12-28/h1-4,7-10H,5-6,11-16H2,(H,26,31)
InChIKeyFTWKUSYJXFKIKA-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.40
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide (PubChem CID 90490539) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
PubChem CID90490539
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C25H25N5O4/c31-22(16-29-23(32)19-9-3-4-10-20(19)24(29)33)26-15-21-17-7-1-2-8-18(17)25(34)30(27-21)14-13-28-11-5-6-12-28/h1-4,7-10H,5-6,11-16H2,(H,26,31)
InChIKeyFTWKUSYJXFKIKA-UHFFFAOYSA-N
XLogP1.40
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
CID 90490433
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 90490531
3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
CID 90490436
2-(4-methoxyphenyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490498
1-cyclohexyl-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490574
2-(4-ethoxyphenoxy)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490491
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 90490571
5-oxo-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]pyrrolidine-2-carboxamide
CID 90490368
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1H-indole-2-carboxamide
CID 90490374
1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490576
3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide
CID 90490516
3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
CID 71779399

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide (CID 90490539) is 2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide is O=C(CN1C(=O)c2ccccc2C1=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide?
The InChIKey is FTWKUSYJXFKIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c31-22(16-29-23(32)19-9-3-4-10-20(19)24(29)33)26-15-21-17-7-1-2-8-18(17)25(34)30(27-21)14-13-28-11-5-6-12-28/h1-4,7-10H,5-6,11-16H2,(H,26,31).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide has a molecular weight of 459.51 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide is sourced from PubChem (CID 90490539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).