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

C22H35ClN4O8 — CID 69137429

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
SMILESCOCCOCCOCCOC(=O)CN1CC[C@H](NC(=O)c2cc(Cl)c(N)nc2OC)[C@H](OC)C1
InChIInChI=1S/C22H35ClN4O8/c1-30-6-7-33-8-9-34-10-11-35-19(28)14-27-5-4-17(18(13-27)31-2)25-21(29)15-12-16(23)20(24)26-22(15)32-3/h12,17-18H,4-11,13-14H2,1-3H3,(H2,24,26)(H,25,29)/t17-,18+/m0/s1
InChIKeyVZAKJDZOQYASKR-ZWKOTPCHSA-N
MW519.00 g/mol
LogP0.37
Rot. Bonds15

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

2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (PubChem CID 69137429) has the molecular formula C22H35ClN4O8 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-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-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
PubChem CID69137429
Molecular FormulaC22H35ClN4O8
Molecular Weight519.00 g/mol
Exact Mass518.21
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
SMILESCOCCOCCOCCOC(=O)CN1CC[C@H](NC(=O)c2cc(Cl)c(N)nc2OC)[C@H](OC)C1
InChIInChI=1S/C22H35ClN4O8/c1-30-6-7-33-8-9-34-10-11-35-19(28)14-27-5-4-17(18(13-27)31-2)25-21(29)15-12-16(23)20(24)26-22(15)32-3/h12,17-18H,4-11,13-14H2,1-3H3,(H2,24,26)(H,25,29)/t17-,18+/m0/s1
InChIKeyVZAKJDZOQYASKR-ZWKOTPCHSA-N
XLogP0.37
TPSA143.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-methoxypyridine-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-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (CID 69137429) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-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-methoxypyridine-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-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate is COCCOCCOCCOC(=O)CN1CC[C@H](NC(=O)c2cc(Cl)c(N)nc2OC)[C@H](OC)C1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The InChIKey is VZAKJDZOQYASKR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H35ClN4O8/c1-30-6-7-33-8-9-34-10-11-35-19(28)14-27-5-4-17(18(13-27)31-2)25-21(29)15-12-16(23)20(24)26-22(15)32-3/h12,17-18H,4-11,13-14H2,1-3H3,(H2,24,26)(H,25,29)/t17-,18+/m0/s1.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate has a molecular weight of 519.00 g/mol, XLogP of 0.37, 15 rotatable bonds, 2 hydrogen bond donors, and 11 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-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate is sourced from PubChem (CID 69137429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).