methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate

C21H21ClN4O2 — CID 95735599

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C21H21ClN4O2/c1-28-21(27)19(17-8-4-5-9-18(17)22)25-10-12-26(13-11-25)20-16-7-3-2-6-15(16)14-23-24-20/h2-9,14,19H,10-13H2,1H3/t19-/m0/s1
InChIKeyOKIOGTMBIWQQFZ-IBGZPJMESA-N
MW396.88 g/mol
LogP3.32
Rot. Bonds4

About methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate

methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate (PubChem CID 95735599) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate
PubChem CID95735599
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C21H21ClN4O2/c1-28-21(27)19(17-8-4-5-9-18(17)22)25-10-12-26(13-11-25)20-16-7-3-2-6-15(16)14-23-24-20/h2-9,14,19H,10-13H2,1H3/t19-/m0/s1
InChIKeyOKIOGTMBIWQQFZ-IBGZPJMESA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 33403930
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
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methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
methyl 2-(2-chlorophenyl)-2-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetate
CID 55573977
N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide
CID 110747634
methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate
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1-(4-chloropiperidin-1-yl)phthalazine
CID 63388772
methyl 2-(2-chlorophenyl)-2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetate
CID 43049793
methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
CID 138713974
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate (CID 95735599) is methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCN(c2nncc3ccccc23)CC1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate?
The InChIKey is OKIOGTMBIWQQFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-28-21(27)19(17-8-4-5-9-18(17)22)25-10-12-26(13-11-25)20-16-7-3-2-6-15(16)14-23-24-20/h2-9,14,19H,10-13H2,1H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate?
methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate has a molecular weight of 396.88 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate is sourced from PubChem (CID 95735599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).