4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one

C36H34N4O4 — CID 20819099

IUPAC4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one
SMILESO=C1C=CN(CCCNc2n[nH]c(=O)c3ccccc23)C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C1
InChIInChI=1S/C36H34N4O4/c41-29-18-21-40(20-9-19-37-35-30-14-7-8-15-31(30)36(42)39-38-35)32(23-29)28-16-17-33(43-24-26-10-3-1-4-11-26)34(22-28)44-25-27-12-5-2-6-13-27/h1-8,10-18,21-22,32H,9,19-20,23-25H2,(H,37,38)(H,39,42)
InChIKeyACSHFMHVASYXIR-UHFFFAOYSA-N
MW586.69 g/mol
LogP6.41
Rot. Bonds12

About 4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one

4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one (PubChem CID 20819099) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one
PubChem CID20819099
Molecular FormulaC36H34N4O4
Molecular Weight586.69 g/mol
Exact Mass586.26
IUPAC Name4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one
SMILESO=C1C=CN(CCCNc2n[nH]c(=O)c3ccccc23)C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C1
InChIInChI=1S/C36H34N4O4/c41-29-18-21-40(20-9-19-37-35-30-14-7-8-15-31(30)36(42)39-38-35)32(23-29)28-16-17-33(43-24-26-10-3-1-4-11-26)34(22-28)44-25-27-12-5-2-6-13-27/h1-8,10-18,21-22,32H,9,19-20,23-25H2,(H,37,38)(H,39,42)
InChIKeyACSHFMHVASYXIR-UHFFFAOYSA-N
XLogP6.41
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(3-ethoxy-2-hydroxyphenyl)-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one
CID 20819108
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818776
1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818782
4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one
CID 59468068
(7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137085182
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide
CID 20819471
4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one
CID 110187327
4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856108
N-benzyl-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3596546
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 1117589

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one (CID 20819099) is 4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one is O=C1C=CN(CCCNc2n[nH]c(=O)c3ccccc23)C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C1.
What is the InChIKey of 4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one?
The InChIKey is ACSHFMHVASYXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O4/c41-29-18-21-40(20-9-19-37-35-30-14-7-8-15-31(30)36(42)39-38-35)32(23-29)28-16-17-33(43-24-26-10-3-1-4-11-26)34(22-28)44-25-27-12-5-2-6-13-27/h1-8,10-18,21-22,32H,9,19-20,23-25H2,(H,37,38)(H,39,42).
What are the key properties of 4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one?
4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one has a molecular weight of 586.69 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 20819099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).