iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate

C22H24IN3O7 — CID 126540110

IUPACiodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate
SMILESCC(C)CN1Cc2cc(OCCCCC(=O)OI)c(O)cc2-c2cc(=O)c(C(=O)N=O)cn21
InChIInChI=1S/C22H24IN3O7/c1-13(2)10-25-11-14-7-20(32-6-4-3-5-21(29)33-23)19(28)8-15(14)17-9-18(27)16(12-26(17)25)22(30)24-31/h7-9,12-13,28H,3-6,10-11H2,1-2H3
InChIKeyAGADZYIFNCWQRK-UHFFFAOYSA-N
MW569.35 g/mol
LogP3.68
Rot. Bonds9

About iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate

iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate (PubChem CID 126540110) has the molecular formula C22H24IN3O7 and a molecular weight of 569.35 g/mol. Its IUPAC name is iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate.

Molecular Properties

Compound Nameiodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate
PubChem CID126540110
Molecular FormulaC22H24IN3O7
Molecular Weight569.35 g/mol
Exact Mass569.07
IUPAC Nameiodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate
SMILESCC(C)CN1Cc2cc(OCCCCC(=O)OI)c(O)cc2-c2cc(=O)c(C(=O)N=O)cn21
InChIInChI=1S/C22H24IN3O7/c1-13(2)10-25-11-14-7-20(32-6-4-3-5-21(29)33-23)19(28)8-15(14)17-9-18(27)16(12-26(17)25)22(30)24-31/h7-9,12-13,28H,3-6,10-11H2,1-2H3
InChIKeyAGADZYIFNCWQRK-UHFFFAOYSA-N
XLogP3.68
TPSA127.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 126510080
10-hydroxy-6-(1-methoxy-2-methylpropan-2-yl)-9-(3-methoxypropoxy)-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 130195011
ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 142409234
6-tert-butyl-9-heptoxy-10-methoxy-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 134425532
tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 126540375
9-(5-acetamidopentoxy)-6-tert-butyl-10-methoxy-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285521
6-ethyl-10-hydroxy-N,2-dioxo-9-propyl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285323
11-chloro-9-(2-hydroxyethoxy)-N,2-dioxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285411
6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 134223945
6,10-diethyl-9-methoxy-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285362
10-chloro-9-ethoxy-6-ethyl-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285313
ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 135296934

Frequently Asked Questions

What is the IUPAC name of iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate?
The IUPAC name of iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate (CID 126540110) is iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate.
What is the SMILES notation for iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate?
The canonical SMILES for iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate is CC(C)CN1Cc2cc(OCCCCC(=O)OI)c(O)cc2-c2cc(=O)c(C(=O)N=O)cn21.
What is the InChIKey of iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate?
The InChIKey is AGADZYIFNCWQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN3O7/c1-13(2)10-25-11-14-7-20(32-6-4-3-5-21(29)33-23)19(28)8-15(14)17-9-18(27)16(12-26(17)25)22(30)24-31/h7-9,12-13,28H,3-6,10-11H2,1-2H3.
What are the key properties of iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate?
iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate has a molecular weight of 569.35 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate is sourced from PubChem (CID 126540110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).