N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide

C22H25N7O3 — CID 20819549

IUPACN-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCC1N=C(c2ccccn2)NO1)NCCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H25N7O3/c30-18(10-11-19-26-21(29-32-19)17-9-3-4-12-23-17)24-13-5-6-14-25-20-15-7-1-2-8-16(15)22(31)28-27-20/h1-4,7-9,12,19H,5-6,10-11,13-14H2,(H,24,30)(H,25,27)(H,26,29)(H,28,31)
InChIKeyFPOKHKVMMXBBPZ-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.71
Rot. Bonds10

About N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide

N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 20819549) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID20819549
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC NameN-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCC1N=C(c2ccccn2)NO1)NCCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H25N7O3/c30-18(10-11-19-26-21(29-32-19)17-9-3-4-12-23-17)24-13-5-6-14-25-20-15-7-1-2-8-16(15)22(31)28-27-20/h1-4,7-9,12,19H,5-6,10-11,13-14H2,(H,24,30)(H,25,27)(H,26,29)(H,28,31)
InChIKeyFPOKHKVMMXBBPZ-UHFFFAOYSA-N
XLogP1.71
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide
CID 20819546
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
CID 91248532
5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide
CID 20819233
4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid
CID 20819178
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
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]-3-(4-phenoxyphenyl)propanamide
CID 20819471
4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide
CID 20819152
N-[3-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)amino]propyl]propanamide
CID 22343202
4-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide
CID 20819157
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide
CID 20818956

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide (CID 20819549) is N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide is O=C(CCC1N=C(c2ccccn2)NO1)NCCCCNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is FPOKHKVMMXBBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c30-18(10-11-19-26-21(29-32-19)17-9-3-4-12-23-17)24-13-5-6-14-25-20-15-7-1-2-8-16(15)22(31)28-27-20/h1-4,7-9,12,19H,5-6,10-11,13-14H2,(H,24,30)(H,25,27)(H,26,29)(H,28,31).
What are the key properties of N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide?
N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 435.49 g/mol, XLogP of 1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 20819549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).