3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C22H23ClN4O5 — CID 22334083

IUPAC3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12
InChIInChI=1S/C22H23ClN4O5/c1-31-11-5-10-24-19(28)13-25-21(29)20-15-6-3-4-7-16(15)22(30)27(26-20)14-8-9-18(32-2)17(23)12-14/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyFHNSWFPPSBGGCR-UHFFFAOYSA-N
MW458.90 g/mol
LogP1.93
Rot. Bonds9

About 3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 22334083) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID22334083
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Name3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12
InChIInChI=1S/C22H23ClN4O5/c1-31-11-5-10-24-19(28)13-25-21(29)20-15-6-3-4-7-16(15)22(30)27(26-20)14-8-9-18(32-2)17(23)12-14/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyFHNSWFPPSBGGCR-UHFFFAOYSA-N
XLogP1.93
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 51.93
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

N-(4-chloro-3-methoxy-phenyl)-2-(3-methyl-4-oxo-phthalazin-1-yl)acetamide
CID 71552169
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9419018
3-(4-(4-chlorophenyl)-1-oxophthalazin-2(1H)-yl)-N-(4-methoxyphenyl)propanamide
CID 1887235
3-[2-(3-Chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388047
3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide
CID 3242338
3-(3-chloro-4-methoxyphenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 3245140
N-butyl-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 4053667
N-(Butan-2-YL)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}acetamide
CID 4229926
3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydrophthalazine-1-carboxamide
CID 4229928
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]-2-oxoethyl}-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 4229930
N-[(4-Fluorophenyl)methyl]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}acetamide
CID 4229933
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4252973

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 22334083) is 3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide is COCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is FHNSWFPPSBGGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-31-11-5-10-24-19(28)13-25-21(29)20-15-6-3-4-7-16(15)22(30)27(26-20)14-8-9-18(32-2)17(23)12-14/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 458.90 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22334083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).