methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate

C22H21ClN4O3 — CID 88575958

IUPACmethyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(c2nnc(Cl)c3ccccc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C22H21ClN4O3/c1-30-19(28)13-16-14-26(11-12-27(16)22(29)15-7-3-2-4-8-15)21-18-10-6-5-9-17(18)20(23)24-25-21/h2-10,16H,11-14H2,1H3
InChIKeyANWIIHZJCVEGTC-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.18
Rot. Bonds4

About methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate

methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate (PubChem CID 88575958) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate
PubChem CID88575958
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Namemethyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(c2nnc(Cl)c3ccccc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C22H21ClN4O3/c1-30-19(28)13-16-14-26(11-12-27(16)22(29)15-7-3-2-4-8-15)21-18-10-6-5-9-17(18)20(23)24-25-21/h2-10,16H,11-14H2,1H3
InChIKeyANWIIHZJCVEGTC-UHFFFAOYSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate (CID 88575958) is methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate is COC(=O)CC1CN(c2nnc(Cl)c3ccccc23)CCN1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate?
The InChIKey is ANWIIHZJCVEGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-30-19(28)13-16-14-26(11-12-27(16)22(29)15-7-3-2-4-8-15)21-18-10-6-5-9-17(18)20(23)24-25-21/h2-10,16H,11-14H2,1H3.
What are the key properties of methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate?
methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate has a molecular weight of 424.89 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate is sourced from PubChem (CID 88575958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).