2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C17H18N4O6-2 — CID 163153662

About 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 163153662) has the molecular formula C17H18N4O6-2 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 163153662
• Molecular Formula: C17H18N4O6-2
• Molecular Weight: 374.35 g/mol
• Exact Mass: 374.12
• IUPAC Name: 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCCC#N)[C@H](c2cccc(N([O-])O)c2)C(N([O-])O)=C(C)N1
• InChI: InChI=1S/C17H18N4O6/c1-10-14(17(22)27-8-4-7-18)15(16(21(25)26)11(2)19-10)12-5-3-6-13(9-12)20(23)24/h3,5-6,9,15,19,23,25H,4,8H2,1-2H3/q-2/t15-/m0/s1
• InChIKey: ORQUKHHUCZXAMX-HNNXBMFYSA-N
• XLogP: 2.22
• TPSA: 155.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.35
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 163153662) is 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCCC#N)[C@H](c2cccc(N([O-])O)c2)C(N([O-])O)=C(C)N1.

What is the InChIKey of 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is ORQUKHHUCZXAMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-10-14(17(22)27-8-4-7-18)15(16(21(25)26)11(2)19-10)12-5-3-6-13(9-12)20(23)24/h3,5-6,9,15,19,23,25H,4,8H2,1-2H3/q-2/t15-/m0/s1.

What are the key properties of 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?

2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 374.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 163153662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).