2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride

C21H33ClN6O7 — CID 169214475

IUPAC2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride
SMILESCl.[N-]=[N+]=NCCOCCOCCOCCN(C(=O)C1CCCNC1)c1ccc(=O)n(CC(=O)O)c1
InChIInChI=1S/C21H32N6O7.ClH/c22-25-24-6-8-32-10-12-34-13-11-33-9-7-27(21(31)17-2-1-5-23-14-17)18-3-4-19(28)26(15-18)16-20(29)30;/h3-4,15,17,23H,1-2,5-14,16H2,(H,29,30);1H
InChIKeyUIIZJIOHQRXGOU-UHFFFAOYSA-N
MW516.98 g/mol
LogP1.05
Rot. Bonds16

About 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride

2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride (PubChem CID 169214475) has the molecular formula C21H33ClN6O7 and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride
PubChem CID169214475
Molecular FormulaC21H33ClN6O7
Molecular Weight516.98 g/mol
Exact Mass516.21
IUPAC Name2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride
SMILESCl.[N-]=[N+]=NCCOCCOCCOCCN(C(=O)C1CCCNC1)c1ccc(=O)n(CC(=O)O)c1
InChIInChI=1S/C21H32N6O7.ClH/c22-25-24-6-8-32-10-12-34-13-11-33-9-7-27(21(31)17-2-1-5-23-14-17)18-3-4-19(28)26(15-18)16-20(29)30;/h3-4,15,17,23H,1-2,5-14,16H2,(H,29,30);1H
InChIKeyUIIZJIOHQRXGOU-UHFFFAOYSA-N
XLogP1.05
TPSA168.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride?
The IUPAC name of 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride (CID 169214475) is 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride is Cl.[N-]=[N+]=NCCOCCOCCOCCN(C(=O)C1CCCNC1)c1ccc(=O)n(CC(=O)O)c1.
What is the InChIKey of 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride?
The InChIKey is UIIZJIOHQRXGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O7.ClH/c22-25-24-6-8-32-10-12-34-13-11-33-9-7-27(21(31)17-2-1-5-23-14-17)18-3-4-19(28)26(15-18)16-20(29)30;/h3-4,15,17,23H,1-2,5-14,16H2,(H,29,30);1H.
What are the key properties of 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride?
2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride has a molecular weight of 516.98 g/mol, XLogP of 1.05, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(piperidine-3-carbonyl)amino]-2-oxo-1-pyridinyl]acetic acid;hydrochloride is sourced from PubChem (CID 169214475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).