4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one

C22H23N5O3 — CID 71680490

IUPAC4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cccc(Nc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C22H23N5O3/c1-2-19(28)26-10-12-27(13-11-26)22(30)15-6-5-7-16(14-15)23-20-17-8-3-4-9-18(17)21(29)25-24-20/h3-9,14H,2,10-13H2,1H3,(H,23,24)(H,25,29)
InChIKeyDACXNTIWSSYVJD-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.36
Rot. Bonds4

About 4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one

4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one (PubChem CID 71680490) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one
PubChem CID71680490
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cccc(Nc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C22H23N5O3/c1-2-19(28)26-10-12-27(13-11-26)22(30)15-6-5-7-16(14-15)23-20-17-8-3-4-9-18(17)21(29)25-24-20/h3-9,14H,2,10-13H2,1H3,(H,23,24)(H,25,29)
InChIKeyDACXNTIWSSYVJD-UHFFFAOYSA-N
XLogP2.36
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 71678997
4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708493
N-[3-(morpholine-4-carbonyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 55868165
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
pyrrolidin-1-yl-[3-(2H-tetrazol-5-ylamino)phenyl]methanone
CID 155954252
4-[[4-(4-benzoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708496
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
4-[3-[4-(furan-3-carbonyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71677985
4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132256
ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 59468091
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776283

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one (CID 71680490) is 4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one is CCC(=O)N1CCN(C(=O)c2cccc(Nc3n[nH]c(=O)c4ccccc34)c2)CC1.
What is the InChIKey of 4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one?
The InChIKey is DACXNTIWSSYVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-2-19(28)26-10-12-27(13-11-26)22(30)15-6-5-7-16(14-15)23-20-17-8-3-4-9-18(17)21(29)25-24-20/h3-9,14H,2,10-13H2,1H3,(H,23,24)(H,25,29).
What are the key properties of 4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one?
4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one has a molecular weight of 405.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-propanoylpiperazine-1-carbonyl)anilino]-2H-phthalazin-1-one is sourced from PubChem (CID 71680490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).