3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide

C26H26ClN5O3 — CID 90490516

IUPAC3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C26H26ClN5O3/c1-17-23(24(30-35-17)20-10-4-5-11-21(20)27)25(33)28-16-22-18-8-2-3-9-19(18)26(34)32(29-22)15-14-31-12-6-7-13-31/h2-5,8-11H,6-7,12-16H2,1H3,(H,28,33)
InChIKeyMMSLRHWQWGRWSG-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.04
Rot. Bonds7

About 3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide (PubChem CID 90490516) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide
PubChem CID90490516
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C26H26ClN5O3/c1-17-23(24(30-35-17)20-10-4-5-11-21(20)27)25(33)28-16-22-18-8-2-3-9-19(18)26(34)32(29-22)15-14-31-12-6-7-13-31/h2-5,8-11H,6-7,12-16H2,1H3,(H,28,33)
InChIKeyMMSLRHWQWGRWSG-UHFFFAOYSA-N
XLogP4.04
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chlorophenyl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 656333
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
3-(2-chlorophenyl)-5-methyl-N-(naphthalen-1-ylmethyl)-1,2-oxazole-4-carboxamide
CID 112817008
3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220
3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
CID 90490436
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78881990
4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
CID 90490510
2-(4-methoxyphenyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490498
3-(2-fluorophenyl)-5-methyl-N-(2-piperidin-1-ylethyl)-1,2-oxazole-4-carboxamide
CID 50805656
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide (CID 90490516) is 3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide?
The InChIKey is MMSLRHWQWGRWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-17-23(24(30-35-17)20-10-4-5-11-21(20)27)25(33)28-16-22-18-8-2-3-9-19(18)26(34)32(29-22)15-14-31-12-6-7-13-31/h2-5,8-11H,6-7,12-16H2,1H3,(H,28,33).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 90490516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).