4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one

C24H26N4O4 — CID 20819108

IUPAC4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one
SMILESCCOc1cccc(C2CC(=O)C=CN2CCCNc2n[nH]c(=O)c3ccccc23)c1O
InChIInChI=1S/C24H26N4O4/c1-2-32-21-10-5-9-19(22(21)30)20-15-16(29)11-14-28(20)13-6-12-25-23-17-7-3-4-8-18(17)24(31)27-26-23/h3-5,7-11,14,20,30H,2,6,12-13,15H2,1H3,(H,25,26)(H,27,31)
InChIKeyYPXVGPZEXVMHMX-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.36
Rot. Bonds8

About 4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one

4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one (PubChem CID 20819108) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one
PubChem CID20819108
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one
SMILESCCOc1cccc(C2CC(=O)C=CN2CCCNc2n[nH]c(=O)c3ccccc23)c1O
InChIInChI=1S/C24H26N4O4/c1-2-32-21-10-5-9-19(22(21)30)20-15-16(29)11-14-28(20)13-6-12-25-23-17-7-3-4-8-18(17)24(31)27-26-23/h3-5,7-11,14,20,30H,2,6,12-13,15H2,1H3,(H,25,26)(H,27,31)
InChIKeyYPXVGPZEXVMHMX-UHFFFAOYSA-N
XLogP3.36
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one
CID 20819099
1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
CID 20818795
ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate
CID 59468083
1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818776
4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one
CID 22343074
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 20818779
1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818782
2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide
CID 20818805
ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 59468091
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
CID 136787380
(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009018
2-[(4-oxo-3H-phthalazin-1-yl)amino]acetic acid
CID 119085133

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one (CID 20819108) is 4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one is CCOc1cccc(C2CC(=O)C=CN2CCCNc2n[nH]c(=O)c3ccccc23)c1O.
What is the InChIKey of 4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one?
The InChIKey is YPXVGPZEXVMHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-2-32-21-10-5-9-19(22(21)30)20-15-16(29)11-14-28(20)13-6-12-25-23-17-7-3-4-8-18(17)24(31)27-26-23/h3-5,7-11,14,20,30H,2,6,12-13,15H2,1H3,(H,25,26)(H,27,31).
What are the key properties of 4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one?
4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one has a molecular weight of 434.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 20819108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).