N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide

C24H25N7O5 — CID 91269483

IUPACN-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC(C)(CNC(=O)CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)CNC1=C2C=CC=CC2C(=O)N=N1
InChIInChI=1S/C24H25N7O5/c1-24(2,14-26-22-17-8-3-4-9-18(17)23(33)29-28-22)13-25-19(32)10-11-20-27-21(30-36-20)15-6-5-7-16(12-15)31(34)35/h3-9,12,18,26H,10-11,13-14H2,1-2H3,(H,25,32)
InChIKeyZWTKLIZZTJRRMK-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.26
Rot. Bonds10

About N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 91269483) has the molecular formula C24H25N7O5 and a molecular weight of 491.51 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID91269483
Molecular FormulaC24H25N7O5
Molecular Weight491.51 g/mol
Exact Mass491.19
IUPAC NameN-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC(C)(CNC(=O)CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)CNC1=C2C=CC=CC2C(=O)N=N1
InChIInChI=1S/C24H25N7O5/c1-24(2,14-26-22-17-8-3-4-9-18(17)23(33)29-28-22)13-25-19(32)10-11-20-27-21(30-36-20)15-6-5-7-16(12-15)31(34)35/h3-9,12,18,26H,10-11,13-14H2,1-2H3,(H,25,32)
InChIKeyZWTKLIZZTJRRMK-UHFFFAOYSA-N
XLogP3.26
TPSA164.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 91269483) is N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide is CC(C)(CNC(=O)CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)CNC1=C2C=CC=CC2C(=O)N=N1.
What is the InChIKey of N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is ZWTKLIZZTJRRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O5/c1-24(2,14-26-22-17-8-3-4-9-18(17)23(33)29-28-22)13-25-19(32)10-11-20-27-21(30-36-20)15-6-5-7-16(12-15)31(34)35/h3-9,12,18,26H,10-11,13-14H2,1-2H3,(H,25,32).
What are the key properties of N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 491.51 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 91269483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).