4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one

C26H23N7O3 — CID 138374932

IUPAC4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one
SMILESO=C1N=C2C=CC(N3CCN(C(=O)c4cccc(CC5=C6C=CC=CC6C(=O)N=N5)c4)CC3)N=C2N1
InChIInChI=1S/C26H23N7O3/c34-24-19-7-2-1-6-18(19)21(30-31-24)15-16-4-3-5-17(14-16)25(35)33-12-10-32(11-13-33)22-9-8-20-23(28-22)29-26(36)27-20/h1-9,14,19,22H,10-13,15H2,(H,28,29,36)
InChIKeyWKRNEGGXQLCHCF-UHFFFAOYSA-N
MW481.52 g/mol
LogP2.43
Rot. Bonds4

About 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one

4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one (PubChem CID 138374932) has the molecular formula C26H23N7O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one
PubChem CID138374932
Molecular FormulaC26H23N7O3
Molecular Weight481.52 g/mol
Exact Mass481.19
IUPAC Name4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one
SMILESO=C1N=C2C=CC(N3CCN(C(=O)c4cccc(CC5=C6C=CC=CC6C(=O)N=N5)c4)CC3)N=C2N1
InChIInChI=1S/C26H23N7O3/c34-24-19-7-2-1-6-18(19)21(30-31-24)15-16-4-3-5-17(14-16)25(35)33-12-10-32(11-13-33)22-9-8-20-23(28-22)29-26(36)27-20/h1-9,14,19,22H,10-13,15H2,(H,28,29,36)
InChIKeyWKRNEGGXQLCHCF-UHFFFAOYSA-N
XLogP2.43
TPSA119.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one with MolForge

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Related Compounds

4-(4-fluoro-3-(4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl) benzyl)phthalazin-1(2H)-one
CID 138374928
2-[3-[4-(Trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137129896
4-(3-(4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-]pyridin-5-yl)piperazine-1-carbonyl)-4-trifluoromethylbenzyl)phthalazin-1(2H)-one
CID 138374940
US11390610, Example 22
CID 165414456
US11390610, Example 31
CID 165414466
US11390610, Example 78
CID 165414518
4-(1-benzoylpiperidin-4-yl)-3H-quinazolin-2-one
CID 13638495
US11390610, Example 28
CID 165414463
2-Fluoro-6-[4-fluoro-3-(piperazine-1-carbonyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1(12),2,4(13)-trien-11-one
CID 175006120
2-[1-(2-Fluorobenzoyl)piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136795629
4-ethyl-N-[6-(2-ethylbutanoyl)-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69480821
[4-[[4-[3-(Dimethylamino)propylamino]-6-methyl-6,7-dihydroquinazolin-2-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 71221684

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one (CID 138374932) is 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one is O=C1N=C2C=CC(N3CCN(C(=O)c4cccc(CC5=C6C=CC=CC6C(=O)N=N5)c4)CC3)N=C2N1.
What is the InChIKey of 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one?
The InChIKey is WKRNEGGXQLCHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3/c34-24-19-7-2-1-6-18(19)21(30-31-24)15-16-4-3-5-17(14-16)25(35)33-12-10-32(11-13-33)22-9-8-20-23(28-22)29-26(36)27-20/h1-9,14,19,22H,10-13,15H2,(H,28,29,36).
What are the key properties of 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one?
4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one has a molecular weight of 481.52 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one is sourced from PubChem (CID 138374932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).