3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid

C19H25N5O4 — CID 123948356

About 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid

3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123948356) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 123948356
• Molecular Formula: C19H25N5O4
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.19
• IUPAC Name: 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: CC1CC=C(C(C)NC(O)N2C(=O)C(Cc3ccnc(N)c3)C2C(=O)O)C=N1
• InChI: InChI=1S/C19H25N5O4/c1-10-3-4-13(9-22-10)11(2)23-19(28)24-16(18(26)27)14(17(24)25)7-12-5-6-21-15(20)8-12/h4-6,8-11,14,16,19,23,28H,3,7H2,1-2H3,(H2,20,21)(H,26,27)
• InChIKey: LMKMJMAMIOOLIH-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 141.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid (CID 123948356) is 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid is CC1CC=C(C(C)NC(O)N2C(=O)C(Cc3ccnc(N)c3)C2C(=O)O)C=N1.

What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is LMKMJMAMIOOLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-10-3-4-13(9-22-10)11(2)23-19(28)24-16(18(26)27)14(17(24)25)7-12-5-6-21-15(20)8-12/h4-6,8-11,14,16,19,23,28H,3,7H2,1-2H3,(H2,20,21)(H,26,27).

What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid?

3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-pyridinyl)methyl]-1-[hydroxy-[1-(2-methyl-2,3-dihydropyridin-5-yl)ethylamino]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123948356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).