(3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide

C21H20N4O4 — CID 7626487

IUPAC(3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1C[C@@H](C(=O)NCc2n[nH]c(=O)c3ccccc23)CC1=O
InChIInChI=1S/C21H20N4O4/c1-29-18-9-5-4-8-17(18)25-12-13(10-19(25)26)20(27)22-11-16-14-6-2-3-7-15(14)21(28)24-23-16/h2-9,13H,10-12H2,1H3,(H,22,27)(H,24,28)/t13-/m0/s1
InChIKeyQYNSCLAXSBOZJV-ZDUSSCGKSA-N
MW392.42 g/mol
LogP1.60
Rot. Bonds5

About (3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 7626487) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID7626487
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1C[C@@H](C(=O)NCc2n[nH]c(=O)c3ccccc23)CC1=O
InChIInChI=1S/C21H20N4O4/c1-29-18-9-5-4-8-17(18)25-12-13(10-19(25)26)20(27)22-11-16-14-6-2-3-7-15(14)21(28)24-23-16/h2-9,13H,10-12H2,1H3,(H,22,27)(H,24,28)/t13-/m0/s1
InChIKeyQYNSCLAXSBOZJV-ZDUSSCGKSA-N
XLogP1.60
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(4-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide
CID 7626515
1-(2-methoxyphenyl)-5-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 24624650
1-(2-methoxyphenyl)-5-oxo-N-(quinolin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 91787400
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467
(3S)-1-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2713254
(3S)-1-(2,3-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124749076
1-(2,3-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113191348
1-(2-methoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 24624597
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
1-(2-methoxyphenyl)-5-oxo-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide
CID 119453996
1-(2-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 42904798
N-[2-(4-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24624710

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide (CID 7626487) is (3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide is COc1ccccc1N1C[C@@H](C(=O)NCc2n[nH]c(=O)c3ccccc23)CC1=O.
What is the InChIKey of (3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is QYNSCLAXSBOZJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-29-18-9-5-4-8-17(18)25-12-13(10-19(25)26)20(27)22-11-16-14-6-2-3-7-15(14)21(28)24-23-16/h2-9,13H,10-12H2,1H3,(H,22,27)(H,24,28)/t13-/m0/s1.
What are the key properties of (3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxyphenyl)-5-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 7626487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).