N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide

C21H18Cl2N4O3 — CID 55614167

IUPACN-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)C1CCCN1C(=O)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C21H18Cl2N4O3/c22-14-8-15(23)10-16(9-14)25-20(29)18-6-3-7-26(18)19(28)12-27-21(30)17-5-2-1-4-13(17)11-24-27/h1-2,4-5,8-11,18H,3,6-7,12H2,(H,25,29)
InChIKeyUZKMNKNBVJKUEL-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.33
Rot. Bonds4

About N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide

N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 55614167) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID55614167
Molecular FormulaC21H18Cl2N4O3
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC NameN-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)C1CCCN1C(=O)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C21H18Cl2N4O3/c22-14-8-15(23)10-16(9-14)25-20(29)18-6-3-7-26(18)19(28)12-27-21(30)17-5-2-1-4-13(17)11-24-27/h1-2,4-5,8-11,18H,3,6-7,12H2,(H,25,29)
InChIKeyUZKMNKNBVJKUEL-UHFFFAOYSA-N
XLogP3.33
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 125026493
1-(7-aminoheptanoyl)-N-(3,5-dichlorophenyl)pyrrolidine-2-carboxamide
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N-(3,5-dichlorophenyl)-1-(2-pyrrolidin-2-ylacetyl)pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 55614167) is N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)C1CCCN1C(=O)Cn1ncc2ccccc2c1=O.
What is the InChIKey of N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is UZKMNKNBVJKUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c22-14-8-15(23)10-16(9-14)25-20(29)18-6-3-7-26(18)19(28)12-27-21(30)17-5-2-1-4-13(17)11-24-27/h1-2,4-5,8-11,18H,3,6-7,12H2,(H,25,29).
What are the key properties of N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide?
N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 445.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-1-[2-(1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55614167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).