(3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid

C21H20N2O4 — CID 120953481

IUPAC(3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)C[C@H]1C(=O)O
InChIInChI=1S/C21H20N2O4/c1-13-10-22(11-16(13)21(26)27)19(24)12-23-17-8-4-2-6-14(17)20(25)15-7-3-5-9-18(15)23/h2-9,13,16H,10-12H2,1H3,(H,26,27)/t13-,16-/m1/s1
InChIKeyMZEBPBQGEDVDFD-CZUORRHYSA-N
MW364.40 g/mol
LogP2.33
Rot. Bonds3

About (3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120953481) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120953481
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)C[C@H]1C(=O)O
InChIInChI=1S/C21H20N2O4/c1-13-10-22(11-16(13)21(26)27)19(24)12-23-17-8-4-2-6-14(17)20(25)15-7-3-5-9-18(15)23/h2-9,13,16H,10-12H2,1H3,(H,26,27)/t13-,16-/m1/s1
InChIKeyMZEBPBQGEDVDFD-CZUORRHYSA-N
XLogP2.33
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-[2-oxo-2-[(2R)-2-phenylmorpholin-4-yl]ethyl]acridin-9-one
CID 25348640
10-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]acridin-9-one
CID 119489974
10-[2-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acridin-9-one
CID 154866339
N,N-dimethyl-2-[4-[2-(9-oxoacridin-10-yl)acetyl]piperazin-1-yl]acetamide
CID 46518244
10-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]acridin-9-one
CID 33179862
10-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]acridin-9-one;hydrochloride
CID 119539969
1-[2-(2-hydroxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 80741465
1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355662
10-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]acridin-9-one;hydrochloride
CID 119544334
1-[2-(9-oxoacridin-10-yl)acetyl]-N-phenylpiperidine-3-carboxamide
CID 134051532
(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98536830
(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120951995

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 120953481) is (3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MZEBPBQGEDVDFD-CZUORRHYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-10-22(11-16(13)21(26)27)19(24)12-23-17-8-4-2-6-14(17)20(25)15-7-3-5-9-18(15)23/h2-9,13,16H,10-12H2,1H3,(H,26,27)/t13-,16-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).