3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide

C23H23N5O2 — CID 71779399

IUPAC3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
SMILESN#Cc1cccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H23N5O2/c24-15-17-6-5-7-18(14-17)22(29)25-16-21-19-8-1-2-9-20(19)23(30)28(26-21)13-12-27-10-3-4-11-27/h1-2,5-9,14H,3-4,10-13,16H2,(H,25,29)
InChIKeyBLPNJTKFXMOTLI-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.29
Rot. Bonds6

About 3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide

3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide (PubChem CID 71779399) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
PubChem CID71779399
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
SMILESN#Cc1cccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H23N5O2/c24-15-17-6-5-7-18(14-17)22(29)25-16-21-19-8-1-2-9-20(19)23(30)28(26-21)13-12-27-10-3-4-11-27/h1-2,5-9,14H,3-4,10-13,16H2,(H,25,29)
InChIKeyBLPNJTKFXMOTLI-UHFFFAOYSA-N
XLogP2.29
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 90490390
4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
CID 90490510
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]-1H-indole-2-carboxamide
CID 90490374
1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490576
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]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
2-(4-methoxyphenyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490498
3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
CID 90490436
2-(4-ethoxyphenoxy)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490491
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-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide?
The IUPAC name of 3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide (CID 71779399) is 3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide?
The canonical SMILES for 3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide is N#Cc1cccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)c1.
What is the InChIKey of 3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide?
The InChIKey is BLPNJTKFXMOTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c24-15-17-6-5-7-18(14-17)22(29)25-16-21-19-8-1-2-9-20(19)23(30)28(26-21)13-12-27-10-3-4-11-27/h1-2,5-9,14H,3-4,10-13,16H2,(H,25,29).
What are the key properties of 3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide?
3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide has a molecular weight of 401.47 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide is sourced from PubChem (CID 71779399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).