3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid

C22H21N5O4 — CID 123522732

IUPAC3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C22H21N5O4/c1-12(15-10-14-4-2-3-5-17(14)25-11-15)26-22(31)27-19(21(29)30)16(20(27)28)8-13-6-7-24-18(23)9-13/h2-7,9-12,16,19H,8H2,1H3,(H2,23,24)(H,26,31)(H,29,30)
InChIKeyUFRRSODWZCZZFP-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.14
Rot. Bonds5

About 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid

3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid (PubChem CID 123522732) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
PubChem CID123522732
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C22H21N5O4/c1-12(15-10-14-4-2-3-5-17(14)25-11-15)26-22(31)27-19(21(29)30)16(20(27)28)8-13-6-7-24-18(23)9-13/h2-7,9-12,16,19H,8H2,1H3,(H2,23,24)(H,26,31)(H,29,30)
InChIKeyUFRRSODWZCZZFP-UHFFFAOYSA-N
XLogP2.14
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid (CID 123522732) is 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid is CC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1cnc2ccccc2c1.
What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid?
The InChIKey is UFRRSODWZCZZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-12(15-10-14-4-2-3-5-17(14)25-11-15)26-22(31)27-19(21(29)30)16(20(27)28)8-13-6-7-24-18(23)9-13/h2-7,9-12,16,19H,8H2,1H3,(H2,23,24)(H,26,31)(H,29,30).
What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid?
3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 123522732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).