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

C43H52N4O11 — CID 159586984

IUPACtert-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
SMILESC.CO.COC(=O)c1cc(OC)ccc1C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.COc1ccc2c(-c3ccc(NC(=O)OC(C)(C)C)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C21H23NO6.C20H21N3O4.CH4O.CH4/c1-21(2,3)28-20(25)22-14-8-6-13(7-9-14)18(23)16-11-10-15(26-4)12-17(16)19(24)27-5;1-20(2,3)27-19(25)21-13-7-5-12(6-8-13)17-15-10-9-14(26-4)11-16(15)18(24)23-22-17;1-2;/h6-12H,1-5H3,(H,22,25);5-11H,1-4H3,(H,21,25)(H,23,24);2H,1H3;1H4
InChIKeyMJSXZUPLCCVUAM-UHFFFAOYSA-N
MW800.91 g/mol
LogP8.25
Rot. Bonds8

About 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

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 (PubChem CID 159586984) has the molecular formula C43H52N4O11 and a molecular weight of 800.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159586984
Molecular FormulaC43H52N4O11
Molecular Weight800.91 g/mol
Exact Mass800.36
IUPAC Nametert-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
SMILESC.CO.COC(=O)c1cc(OC)ccc1C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.COc1ccc2c(-c3ccc(NC(=O)OC(C)(C)C)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C21H23NO6.C20H21N3O4.CH4O.CH4/c1-21(2,3)28-20(25)22-14-8-6-13(7-9-14)18(23)16-11-10-15(26-4)12-17(16)19(24)27-5;1-20(2,3)27-19(25)21-13-7-5-12(6-8-13)17-15-10-9-14(26-4)11-16(15)18(24)23-22-17;1-2;/h6-12H,1-5H3,(H,22,25);5-11H,1-4H3,(H,21,25)(H,23,24);2H,1H3;1H4
InChIKeyMJSXZUPLCCVUAM-UHFFFAOYSA-N
XLogP8.25
TPSA204.47 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.91
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[4-(methylamino)phenyl]-2H-phthalazin-1-one
CID 175357159
tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate
CID 157040016
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
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
1-(2-hydroxy-2-methylpropyl)-N-[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
CID 90299261
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
7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
CID 166523636
tert-butyl N-[4-[5-[(4-methoxybenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamate
CID 170596502
5-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228883
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-(4-methoxy-2-prop-1-en-2-ylphenyl)carbamate
CID 71540754
tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
CID 157040041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CO.COC(=O)c1cc(OC)ccc1C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.COc1ccc2c(-c3ccc(NC(=O)OC(C)(C)C)cc3)n[nH]c(=O)c2c1.
What is the InChIKey of 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?
The InChIKey is MJSXZUPLCCVUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6.C20H21N3O4.CH4O.CH4/c1-21(2,3)28-20(25)22-14-8-6-13(7-9-14)18(23)16-11-10-15(26-4)12-17(16)19(24)27-5;1-20(2,3)27-19(25)21-13-7-5-12(6-8-13)17-15-10-9-14(26-4)11-16(15)18(24)23-22-17;1-2;/h6-12H,1-5H3,(H,22,25);5-11H,1-4H3,(H,21,25)(H,23,24);2H,1H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 800.91 g/mol, XLogP of 8.25, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159586984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).