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

C36H34N6O7 — CID 157405008

IUPAC4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1-c1n[nH]c(=O)c2ccccc12.Nc1ccc(-c2n[nH]c(=O)c3ccccc23)c(CO)c1
InChIInChI=1S/C21H21N3O5.C15H13N3O2/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;16-10-5-6-11(9(7-10)8-19)14-12-3-1-2-4-13(12)15(20)18-17-14/h5-11H,1-4H3,(H,22,27)(H,24,25);1-7,19H,8,16H2,(H,18,20)
InChIKeyBNPSDUNEFSRINS-UHFFFAOYSA-N
MW662.70 g/mol
LogP5.39
Rot. Bonds5

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

4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate (PubChem CID 157405008) has the molecular formula C36H34N6O7 and a molecular weight of 662.70 g/mol. Its IUPAC name is 4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate.

Molecular Properties

Compound Name4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate
PubChem CID157405008
Molecular FormulaC36H34N6O7
Molecular Weight662.70 g/mol
Exact Mass662.25
IUPAC Name4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1-c1n[nH]c(=O)c2ccccc12.Nc1ccc(-c2n[nH]c(=O)c3ccccc23)c(CO)c1
InChIInChI=1S/C21H21N3O5.C15H13N3O2/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;16-10-5-6-11(9(7-10)8-19)14-12-3-1-2-4-13(12)15(20)18-17-14/h5-11H,1-4H3,(H,22,27)(H,24,25);1-7,19H,8,16H2,(H,18,20)
InChIKeyBNPSDUNEFSRINS-UHFFFAOYSA-N
XLogP5.39
TPSA202.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.70
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate
CID 172528833
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]carbamate;methane;methanol;methyl 5-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]benzoate
CID 159586984
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
CID 157040041
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate
CID 134914638
4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one
CID 60787131

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate?
The IUPAC name of 4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate (CID 157405008) is 4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate.
What is the SMILES notation for 4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate?
The canonical SMILES for 4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate is COC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1-c1n[nH]c(=O)c2ccccc12.Nc1ccc(-c2n[nH]c(=O)c3ccccc23)c(CO)c1.
What is the InChIKey of 4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate?
The InChIKey is BNPSDUNEFSRINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5.C15H13N3O2/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;16-10-5-6-11(9(7-10)8-19)14-12-3-1-2-4-13(12)15(20)18-17-14/h5-11H,1-4H3,(H,22,27)(H,24,25);1-7,19H,8,16H2,(H,18,20).
What are the key properties of 4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate?
4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate has a molecular weight of 662.70 g/mol, XLogP of 5.39, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(hydroxymethyl)phenyl]-2H-phthalazin-1-one;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate is sourced from PubChem (CID 157405008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).