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

C22H28ClN5O5 — CID 69136912

IUPAC2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
SMILESCOc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(=O)OCCc2ccccn2)C[C@H]1OC
InChIInChI=1S/C22H28ClN5O5/c1-31-18-12-28(13-19(29)33-10-7-14-5-3-4-8-25-14)9-6-17(18)26-21(30)15-11-16(23)20(24)27-22(15)32-2/h3-5,8,11,17-18H,6-7,9-10,12-13H2,1-2H3,(H2,24,27)(H,26,30)/t17-,18+/m0/s1
InChIKeyMCMWCGBOKRKAFE-ZWKOTPCHSA-N
MW477.95 g/mol
LogP1.33
Rot. Bonds9

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

2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (PubChem CID 69136912) has the molecular formula C22H28ClN5O5 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
PubChem CID69136912
Molecular FormulaC22H28ClN5O5
Molecular Weight477.95 g/mol
Exact Mass477.18
IUPAC Name2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
SMILESCOc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(=O)OCCc2ccccn2)C[C@H]1OC
InChIInChI=1S/C22H28ClN5O5/c1-31-18-12-28(13-19(29)33-10-7-14-5-3-4-8-25-14)9-6-17(18)26-21(30)15-11-16(23)20(24)27-22(15)32-2/h3-5,8,11,17-18H,6-7,9-10,12-13H2,1-2H3,(H2,24,27)(H,26,30)/t17-,18+/m0/s1
InChIKeyMCMWCGBOKRKAFE-ZWKOTPCHSA-N
XLogP1.33
TPSA128.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The IUPAC name of 2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (CID 69136912) is 2-pyridin-2-ylethyl 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-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The canonical SMILES for 2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate is COc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(=O)OCCc2ccccn2)C[C@H]1OC.
What is the InChIKey of 2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The InChIKey is MCMWCGBOKRKAFE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H28ClN5O5/c1-31-18-12-28(13-19(29)33-10-7-14-5-3-4-8-25-14)9-6-17(18)26-21(30)15-11-16(23)20(24)27-22(15)32-2/h3-5,8,11,17-18H,6-7,9-10,12-13H2,1-2H3,(H2,24,27)(H,26,30)/t17-,18+/m0/s1.
What are the key properties of 2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate has a molecular weight of 477.95 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate is sourced from PubChem (CID 69136912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).