1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

C23H24N4O5 — CID 55966479

IUPAC1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H24N4O5/c1-32-16-10-8-15(9-11-16)24-22(30)19-7-4-13-26(19)20(28)12-14-27-23(31)18-6-3-2-5-17(18)21(29)25-27/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,24,30)(H,25,29)
InChIKeyXJPXFHRNDZCBRZ-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.72
Rot. Bonds6

About 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 55966479) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID55966479
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H24N4O5/c1-32-16-10-8-15(9-11-16)24-22(30)19-7-4-13-26(19)20(28)12-14-27-23(31)18-6-3-2-5-17(18)21(29)25-27/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,24,30)(H,25,29)
InChIKeyXJPXFHRNDZCBRZ-UHFFFAOYSA-N
XLogP1.72
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115053
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
(2S)-N-(4-methoxyphenyl)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carboxamide
CID 94820189
N-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 55965959
(2R)-N-(4-methoxyphenyl)-1-[3-(2-methylpropoxy)propanoyl]pyrrolidine-2-carboxamide
CID 39475072
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 55966992
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814318
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
(2S)-1-(2-methoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91589177

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 55966479) is 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1.
What is the InChIKey of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is XJPXFHRNDZCBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-32-16-10-8-15(9-11-16)24-22(30)19-7-4-13-26(19)20(28)12-14-27-23(31)18-6-3-2-5-17(18)21(29)25-27/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,24,30)(H,25,29).
What are the key properties of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55966479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).