3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid

C22H21N5O4 — CID 123364060

IUPAC3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1cccc2ccncc12
InChIInChI=1S/C22H21N5O4/c1-12(15-4-2-3-14-6-7-24-11-17(14)15)26-22(31)27-19(21(29)30)16(20(27)28)9-13-5-8-25-18(23)10-13/h2-8,10-12,16,19H,9H2,1H3,(H2,23,25)(H,26,31)(H,29,30)
InChIKeyWZMPCAVQQAOGDJ-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.14
Rot. Bonds5

About 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid

3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 123364060) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID123364060
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1cccc2ccncc12
InChIInChI=1S/C22H21N5O4/c1-12(15-4-2-3-14-6-7-24-11-17(14)15)26-22(31)27-19(21(29)30)16(20(27)28)9-13-5-8-25-18(23)10-13/h2-8,10-12,16,19H,9H2,1H3,(H2,23,25)(H,26,31)(H,29,30)
InChIKeyWZMPCAVQQAOGDJ-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]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid (CID 123364060) is 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid is CC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1cccc2ccncc12.
What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is WZMPCAVQQAOGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-12(15-4-2-3-14-6-7-24-11-17(14)15)26-22(31)27-19(21(29)30)16(20(27)28)9-13-5-8-25-18(23)10-13/h2-8,10-12,16,19H,9H2,1H3,(H2,23,25)(H,26,31)(H,29,30).
What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-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]-1-(1-isoquinolin-8-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123364060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).