4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one

C20H26N6O3 — CID 171630530

IUPAC4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CCN(/C(N)=C/C(=C\N)OC)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H26N6O3/c1-3-26-19(27)16-7-5-4-6-15(16)18(23-26)20(28)25-10-8-24(9-11-25)17(22)12-14(13-21)29-2/h4-7,12-13H,3,8-11,21-22H2,1-2H3/b14-13+,17-12+
InChIKeySEFXKKQJZGHOBC-WTRINCEDSA-N
MW398.47 g/mol
LogP0.42
Rot. Bonds5

About 4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one

4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one (PubChem CID 171630530) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one
PubChem CID171630530
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CCN(/C(N)=C/C(=C\N)OC)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H26N6O3/c1-3-26-19(27)16-7-5-4-6-15(16)18(23-26)20(28)25-10-8-24(9-11-25)17(22)12-14(13-21)29-2/h4-7,12-13H,3,8-11,21-22H2,1-2H3/b14-13+,17-12+
InChIKeySEFXKKQJZGHOBC-WTRINCEDSA-N
XLogP0.42
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-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-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
2-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 26912236
2-ethyl-4-(4-methoxypiperidine-1-carbonyl)phthalazin-1-one
CID 56810543
4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 49071749
ethane;2-ethyl-4-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171631020
4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 171630933
2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 172510491
1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433439
2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 7921160
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium
CID 171631034

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one?
The IUPAC name of 4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one (CID 171630530) is 4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one.
What is the SMILES notation for 4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one?
The canonical SMILES for 4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one is CCn1nc(C(=O)N2CCN(/C(N)=C/C(=C\N)OC)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one?
The InChIKey is SEFXKKQJZGHOBC-WTRINCEDSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-3-26-19(27)16-7-5-4-6-15(16)18(23-26)20(28)25-10-8-24(9-11-25)17(22)12-14(13-21)29-2/h4-7,12-13H,3,8-11,21-22H2,1-2H3/b14-13+,17-12+.
What are the key properties of 4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one?
4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one has a molecular weight of 398.47 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one is sourced from PubChem (CID 171630530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).