3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide

C20H27ClN4O2 — CID 90490436

IUPAC3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
SMILESCC(C)(CCl)C(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C20H27ClN4O2/c1-20(2,14-21)19(27)22-13-17-15-7-3-4-8-16(15)18(26)25(23-17)12-11-24-9-5-6-10-24/h3-4,7-8H,5-6,9-14H2,1-2H3,(H,22,27)
InChIKeyUGUSBRLFSPYJRI-UHFFFAOYSA-N
MW390.92 g/mol
LogP2.37
Rot. Bonds7

About 3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide

3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide (PubChem CID 90490436) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
PubChem CID90490436
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
SMILESCC(C)(CCl)C(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C20H27ClN4O2/c1-20(2,14-21)19(27)22-13-17-15-7-3-4-8-16(15)18(26)25(23-17)12-11-24-9-5-6-10-24/h3-4,7-8H,5-6,9-14H2,1-2H3,(H,22,27)
InChIKeyUGUSBRLFSPYJRI-UHFFFAOYSA-N
XLogP2.37
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490539
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 90490531
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
1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490576
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
4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
CID 90490510
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1H-indole-2-carboxamide
CID 90490374
3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide
CID 90490516

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide (CID 90490436) is 3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide is CC(C)(CCl)C(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide?
The InChIKey is UGUSBRLFSPYJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-20(2,14-21)19(27)22-13-17-15-7-3-4-8-16(15)18(26)25(23-17)12-11-24-9-5-6-10-24/h3-4,7-8H,5-6,9-14H2,1-2H3,(H,22,27).
What are the key properties of 3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide?
3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide has a molecular weight of 390.92 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide is sourced from PubChem (CID 90490436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).