[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate

C39H45FN7O6+ — CID 123435498

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate
SMILESCCN(CCC(C)O)C(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)[n+](C)n(C)c2=O)nc1
InChIInChI=1S/C39H44FN7O6/c1-9-46(16-15-23(2)48)36(50)25-13-14-34(41-20-25)43-31-19-33(44(7)45(8)37(31)51)28-11-10-12-32(29(28)22-53-24(3)49)47-38(52)35-26(21-42-47)17-27(18-30(35)40)39(4,5)6/h10-14,17-21,23,48H,9,15-16,22H2,1-8H3/p+1
InChIKeyXBBYVPINZMZMEU-UHFFFAOYSA-O
MW726.83 g/mol
LogP4.45
Rot. Bonds11

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate (PubChem CID 123435498) has the molecular formula C39H45FN7O6+ and a molecular weight of 726.83 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate
PubChem CID123435498
Molecular FormulaC39H45FN7O6+
Molecular Weight726.83 g/mol
Exact Mass726.34
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate
SMILESCCN(CCC(C)O)C(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)[n+](C)n(C)c2=O)nc1
InChIInChI=1S/C39H44FN7O6/c1-9-46(16-15-23(2)48)36(50)25-13-14-34(41-20-25)43-31-19-33(44(7)45(8)37(31)51)28-11-10-12-32(29(28)22-53-24(3)49)47-38(52)35-26(21-42-47)17-27(18-30(35)40)39(4,5)6/h10-14,17-21,23,48H,9,15-16,22H2,1-8H3/p+1
InChIKeyXBBYVPINZMZMEU-UHFFFAOYSA-O
XLogP4.45
TPSA152.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate
CID 122603919
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 59473769
6-tert-butyl-2-[3-[5-[[5-[2-(ethylamino)propan-2-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656449
6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56655668
6-tert-butyl-2-[3-[5-[[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656506
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate
CID 123743929
methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate
CID 122603918
6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656454
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684090
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate
CID 86686839
[2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate
CID 122603876
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
CID 46908708

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate (CID 123435498) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate is CCN(CCC(C)O)C(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)[n+](C)n(C)c2=O)nc1.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate?
The InChIKey is XBBYVPINZMZMEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H44FN7O6/c1-9-46(16-15-23(2)48)36(50)25-13-14-34(41-20-25)43-31-19-33(44(7)45(8)37(31)51)28-11-10-12-32(29(28)22-53-24(3)49)47-38(52)35-26(21-42-47)17-27(18-30(35)40)39(4,5)6/h10-14,17-21,23,48H,9,15-16,22H2,1-8H3/p+1.
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate has a molecular weight of 726.83 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate is sourced from PubChem (CID 123435498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).