2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate

C21H33ClN4O8 — CID 69137386

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
SMILESCOCCOCCOCCOC(=O)CN1CCC(NC(=O)c2cc(Cl)c(N)[nH]c2=O)[C@H](OC)C1
InChIInChI=1S/C21H33ClN4O8/c1-30-5-6-32-7-8-33-9-10-34-18(27)13-26-4-3-16(17(12-26)31-2)24-20(28)14-11-15(22)19(23)25-21(14)29/h11,16-17H,3-10,12-13H2,1-2H3,(H,24,28)(H3,23,25,29)/t16?,17-/m1/s1
InChIKeyUBOGWRFJWUVDEM-ZYMOGRSISA-N
MW504.97 g/mol
LogP-0.35
Rot. Bonds14

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (PubChem CID 69137386) has the molecular formula C21H33ClN4O8 and a molecular weight of 504.97 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
PubChem CID69137386
Molecular FormulaC21H33ClN4O8
Molecular Weight504.97 g/mol
Exact Mass504.20
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
SMILESCOCCOCCOCCOC(=O)CN1CCC(NC(=O)c2cc(Cl)c(N)[nH]c2=O)[C@H](OC)C1
InChIInChI=1S/C21H33ClN4O8/c1-30-5-6-32-7-8-33-9-10-34-18(27)13-26-4-3-16(17(12-26)31-2)24-20(28)14-11-15(22)19(23)25-21(14)29/h11,16-17H,3-10,12-13H2,1-2H3,(H,24,28)(H3,23,25,29)/t16?,17-/m1/s1
InChIKeyUBOGWRFJWUVDEM-ZYMOGRSISA-N
XLogP-0.35
TPSA154.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (CID 69137386) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate is COCCOCCOCCOC(=O)CN1CCC(NC(=O)c2cc(Cl)c(N)[nH]c2=O)[C@H](OC)C1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The InChIKey is UBOGWRFJWUVDEM-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H33ClN4O8/c1-30-5-6-32-7-8-33-9-10-34-18(27)13-26-4-3-16(17(12-26)31-2)24-20(28)14-11-15(22)19(23)25-21(14)29/h11,16-17H,3-10,12-13H2,1-2H3,(H,24,28)(H3,23,25,29)/t16?,17-/m1/s1.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate has a molecular weight of 504.97 g/mol, XLogP of -0.35, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate is sourced from PubChem (CID 69137386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).