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

C22H21N5O4 — CID 123788534

IUPAC3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1cncc2ccccc12
InChIInChI=1S/C22H21N5O4/c1-12(17-11-24-10-14-4-2-3-5-15(14)17)26-22(31)27-19(21(29)30)16(20(27)28)8-13-6-7-25-18(23)9-13/h2-7,9-12,16,19H,8H2,1H3,(H2,23,25)(H,26,31)(H,29,30)
InChIKeyZADVNSFHFJWOSB-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.14
Rot. Bonds5

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

3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 123788534) 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-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID123788534
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1cncc2ccccc12
InChIInChI=1S/C22H21N5O4/c1-12(17-11-24-10-14-4-2-3-5-15(14)17)26-22(31)27-19(21(29)30)16(20(27)28)8-13-6-7-25-18(23)9-13/h2-7,9-12,16,19H,8H2,1H3,(H2,23,25)(H,26,31)(H,29,30)
InChIKeyZADVNSFHFJWOSB-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

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

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Related Compounds

(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 126555424
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-[7-[[4-[[(2S,3R)-2-carboxy-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidin-3-yl]methyl]-2-pyridinyl]amino]isoquinolin-4-yl]ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 166882443
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 91167581
3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
CID 123522732
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-4-oxoazetidine-1-carboxamide
CID 68602333
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123384202
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299513
(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(2,2-diphenylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 138546249
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 146729966
3-[(2-amino-4-pyridinyl)methyl]-2-(difluoromethyl)-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123223617
(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 87511612

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid (CID 123788534) is 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid is CC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1cncc2ccccc12.
What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is ZADVNSFHFJWOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-12(17-11-24-10-14-4-2-3-5-15(14)17)26-22(31)27-19(21(29)30)16(20(27)28)8-13-6-7-25-18(23)9-13/h2-7,9-12,16,19H,8H2,1H3,(H2,23,25)(H,26,31)(H,29,30).
What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-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-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123788534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).