3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide

C23H23N7O6 — CID 22343350

IUPAC3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)NCCCNc3n[nH]c(=O)c4cccc([N+](=O)[O-])c34)n2)cc1
InChIInChI=1S/C23H23N7O6/c1-35-15-8-6-14(7-9-15)21-26-19(36-29-21)11-10-18(31)24-12-3-13-25-22-20-16(23(32)28-27-22)4-2-5-17(20)30(33)34/h2,4-9H,3,10-13H2,1H3,(H,24,31)(H,25,27)(H,28,32)
InChIKeyGAPBYDJTPSSINT-UHFFFAOYSA-N
MW493.48 g/mol
LogP2.44
Rot. Bonds11

About 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide (PubChem CID 22343350) has the molecular formula C23H23N7O6 and a molecular weight of 493.48 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
PubChem CID22343350
Molecular FormulaC23H23N7O6
Molecular Weight493.48 g/mol
Exact Mass493.17
IUPAC Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)NCCCNc3n[nH]c(=O)c4cccc([N+](=O)[O-])c34)n2)cc1
InChIInChI=1S/C23H23N7O6/c1-35-15-8-6-14(7-9-15)21-26-19(36-29-21)11-10-18(31)24-12-3-13-25-22-20-16(23(32)28-27-22)4-2-5-17(20)30(33)34/h2,4-9H,3,10-13H2,1H3,(H,24,31)(H,25,27)(H,28,32)
InChIKeyGAPBYDJTPSSINT-UHFFFAOYSA-N
XLogP2.44
TPSA178.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343338
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819295
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 22343176
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide
CID 20818956
3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819001
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)amino]propyl]propanamide
CID 20818940
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819045
N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 20819375
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 20819490
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 20819493
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 51064825
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
CID 20819290

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide (CID 22343350) is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide is COc1ccc(-c2noc(CCC(=O)NCCCNc3n[nH]c(=O)c4cccc([N+](=O)[O-])c34)n2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The InChIKey is GAPBYDJTPSSINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O6/c1-35-15-8-6-14(7-9-15)21-26-19(36-29-21)11-10-18(31)24-12-3-13-25-22-20-16(23(32)28-27-22)4-2-5-17(20)30(33)34/h2,4-9H,3,10-13H2,1H3,(H,24,31)(H,25,27)(H,28,32).
What are the key properties of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide has a molecular weight of 493.48 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide is sourced from PubChem (CID 22343350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).