3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride

C16H21ClN4O3 — CID 119578366

IUPAC3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
SMILESCC1CN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)CCN1.Cl
InChIInChI=1S/C16H20N4O3.ClH/c1-11-10-19(9-7-17-11)14(21)6-8-20-16(23)13-5-3-2-4-12(13)15(22)18-20;/h2-5,11,17H,6-10H2,1H3,(H,18,22);1H
InChIKeyAKNODSIWBMZICE-UHFFFAOYSA-N
MW352.82 g/mol
LogP0.32
Rot. Bonds3

About 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride

3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride (PubChem CID 119578366) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
PubChem CID119578366
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
SMILESCC1CN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)CCN1.Cl
InChIInChI=1S/C16H20N4O3.ClH/c1-11-10-19(9-7-17-11)14(21)6-8-20-16(23)13-5-3-2-4-12(13)15(22)18-20;/h2-5,11,17H,6-10H2,1H3,(H,18,22);1H
InChIKeyAKNODSIWBMZICE-UHFFFAOYSA-N
XLogP0.32
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]pyridin-2-one;hydrochloride
CID 119580605
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119578876
3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256349
1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
CID 119577518
(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115053
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119442716
1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258313
(3aS,6aR)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683049
3-amino-1-[(3R)-3-methylpiperazin-1-yl]propan-1-one;hydrochloride
CID 130616004
1-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 119580581

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride?
The IUPAC name of 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride (CID 119578366) is 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride.
What is the SMILES notation for 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride?
The canonical SMILES for 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride is CC1CN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)CCN1.Cl.
What is the InChIKey of 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride?
The InChIKey is AKNODSIWBMZICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.ClH/c1-11-10-19(9-7-17-11)14(21)6-8-20-16(23)13-5-3-2-4-12(13)15(22)18-20;/h2-5,11,17H,6-10H2,1H3,(H,18,22);1H.
What are the key properties of 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride?
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride has a molecular weight of 352.82 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride is sourced from PubChem (CID 119578366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).