methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate

C37H34N6O8 — CID 159759643

IUPACmethyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1-c1n[nH]c(=O)c2ccccc12.COC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1-c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O5.C16H13N3O3/c1-21(2,3)29-20(27)22-12-9-10-14(16(11-12)19(26)28-4)17-13-7-5-6-8-15(13)18(25)24-23-17;1-22-16(21)13-8-9(17)6-7-11(13)14-10-4-2-3-5-12(10)15(20)19-18-14/h5-11H,1-4H3,(H,22,27)(H,24,25);2-8H,17H2,1H3,(H,19,20)
InChIKeyNESCQILEQAZHKF-UHFFFAOYSA-N
MW690.71 g/mol
LogP5.68
Rot. Bonds5

About methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate

methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate (PubChem CID 159759643) has the molecular formula C37H34N6O8 and a molecular weight of 690.71 g/mol. Its IUPAC name is methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate
PubChem CID159759643
Molecular FormulaC37H34N6O8
Molecular Weight690.71 g/mol
Exact Mass690.24
IUPAC Namemethyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1-c1n[nH]c(=O)c2ccccc12.COC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1-c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O5.C16H13N3O3/c1-21(2,3)29-20(27)22-12-9-10-14(16(11-12)19(26)28-4)17-13-7-5-6-8-15(13)18(25)24-23-17;1-22-16(21)13-8-9(17)6-7-11(13)14-10-4-2-3-5-12(10)15(20)19-18-14/h5-11H,1-4H3,(H,22,27)(H,24,25);2-8H,17H2,1H3,(H,19,20)
InChIKeyNESCQILEQAZHKF-UHFFFAOYSA-N
XLogP5.68
TPSA208.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.71
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate?
The IUPAC name of methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate (CID 159759643) is methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate is COC(=O)c1cc(N)ccc1-c1n[nH]c(=O)c2ccccc12.COC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1-c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate?
The InChIKey is NESCQILEQAZHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5.C16H13N3O3/c1-21(2,3)29-20(27)22-12-9-10-14(16(11-12)19(26)28-4)17-13-7-5-6-8-15(13)18(25)24-23-17;1-22-16(21)13-8-9(17)6-7-11(13)14-10-4-2-3-5-12(10)15(20)19-18-14/h5-11H,1-4H3,(H,22,27)(H,24,25);2-8H,17H2,1H3,(H,19,20).
What are the key properties of methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate?
methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate has a molecular weight of 690.71 g/mol, XLogP of 5.68, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate is sourced from PubChem (CID 159759643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).