1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid

C35H39Cl2F3N8O8 — CID 162204985

IUPAC1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1.COC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23ClN4O4.C14H15ClN4O2.C2HF3O2/c1-19(2,3)28-18(26)24-10-9-23(11-14(24)17(25)27-4)16-13-8-6-5-7-12(13)15(20)21-22-16;1-21-14(20)11-8-19(7-6-16-11)13-10-5-3-2-4-9(10)12(15)17-18-13;3-2(4,5)1(6)7/h5-8,14H,9-11H2,1-4H3;2-5,11,16H,6-8H2,1H3;(H,6,7)
InChIKeyHRHNPLZHTJBCLS-UHFFFAOYSA-N
MW827.64 g/mol
LogP4.75
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid

1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 162204985) has the molecular formula C35H39Cl2F3N8O8 and a molecular weight of 827.64 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID162204985
Molecular FormulaC35H39Cl2F3N8O8
Molecular Weight827.64 g/mol
Exact Mass826.22
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1.COC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23ClN4O4.C14H15ClN4O2.C2HF3O2/c1-19(2,3)28-18(26)24-10-9-23(11-14(24)17(25)27-4)16-13-8-6-5-7-12(13)15(20)21-22-16;1-21-14(20)11-8-19(7-6-16-11)13-10-5-3-2-4-9(10)12(15)17-18-13;3-2(4,5)1(6)7/h5-8,14H,9-11H2,1-4H3;2-5,11,16H,6-8H2,1H3;(H,6,7)
InChIKeyHRHNPLZHTJBCLS-UHFFFAOYSA-N
XLogP4.75
TPSA189.51 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.64
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;2,2,2-trifluoroacetic acid
CID 157933940
tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid
CID 159664697
1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;3-[chloro-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,3-oxazolidin-2-one;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;4,4-difluorocyclohexane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 160491079
1-Tert-butyl 2-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate
CID 57581523
benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate
CID 157085599
Dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate
CID 158244417
tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol
CID 159399649

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 162204985) is 1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1.COC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HRHNPLZHTJBCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4.C14H15ClN4O2.C2HF3O2/c1-19(2,3)28-18(26)24-10-9-23(11-14(24)17(25)27-4)16-13-8-6-5-7-12(13)15(20)21-22-16;1-21-14(20)11-8-19(7-6-16-11)13-10-5-3-2-4-9(10)12(15)17-18-13;3-2(4,5)1(6)7/h5-8,14H,9-11H2,1-4H3;2-5,11,16H,6-8H2,1H3;(H,6,7).
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid?
1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 827.64 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162204985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).