N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide

C27H25N5O6 — CID 2945561

IUPACN-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide
SMILESCOc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)c2ccccc12
InChIInChI=1S/C27H25N5O6/c1-36-27-22-5-3-2-4-21(22)26(29-30-27)18-6-11-24(31-12-14-37-15-13-31)23(16-18)28-25(33)17-38-20-9-7-19(8-10-20)32(34)35/h2-11,16H,12-15,17H2,1H3,(H,28,33)
InChIKeyLUSGXUFJYLWYMW-UHFFFAOYSA-N
MW515.53 g/mol
LogP4.07
Rot. Bonds8

About N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide

N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 2945561) has the molecular formula C27H25N5O6 and a molecular weight of 515.53 g/mol. Its IUPAC name is N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID2945561
Molecular FormulaC27H25N5O6
Molecular Weight515.53 g/mol
Exact Mass515.18
IUPAC NameN-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide
SMILESCOc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)c2ccccc12
InChIInChI=1S/C27H25N5O6/c1-36-27-22-5-3-2-4-21(22)26(29-30-27)18-6-11-24(31-12-14-37-15-13-31)23(16-18)28-25(33)17-38-20-9-7-19(8-10-20)32(34)35/h2-11,16H,12-15,17H2,1H3,(H,28,33)
InChIKeyLUSGXUFJYLWYMW-UHFFFAOYSA-N
XLogP4.07
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-methoxyphthalazin-1-yl)-2-(morpholin-4-yl)phenyl]acetamide
CID 662471
N-[5-(4-methoxy-1-phthalazinyl)-2-(4-morpholinyl)phenyl]cyclohexanecarboxamide
CID 2945285
N-[5-(4-Methoxy-phthalazin-1-yl)-2-morpholin-4-yl-phenyl]-benzamide
CID 3154339
2-(4-Nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 6404186
N-[5-(4-methoxyphthalazin-1-yl)-2-(piperidin-1-yl)phenyl]cyclohexanecarboxamide
CID 6407393
N-[5-(4-methoxy-1-phthalazinyl)-2-(4-morpholinyl)phenyl]-4-methylbenzamide
CID 2945880
N-[5-(4-methoxyphthalazin-1-yl)-2-(morpholin-4-yl)phenyl]propanamide
CID 662299
N-[5-(4-Methoxy-phthalazin-1-yl)-2-piperidin-1-yl-phenyl]-acetamide
CID 3155247
N-[5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylphenyl]butanamide
CID 2953328
N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
CID 2937137
N-[5-(4-methoxy-1-phthalazinyl)-2-(4-morpholinyl)phenyl]butanamide
CID 2946611
N-[5-(4-methoxyphthalazin-1-yl)-2-(piperidin-1-yl)phenyl]-2-phenoxyacetamide
CID 6407378

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide (CID 2945561) is N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide is COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)c2ccccc12.
What is the InChIKey of N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is LUSGXUFJYLWYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O6/c1-36-27-22-5-3-2-4-21(22)26(29-30-27)18-6-11-24(31-12-14-37-15-13-31)23(16-18)28-25(33)17-38-20-9-7-19(8-10-20)32(34)35/h2-11,16H,12-15,17H2,1H3,(H,28,33).
What are the key properties of N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide?
N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 515.53 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 2945561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).