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

C17H25ClN4O6 — CID 69137059

IUPAC2-hydroxyethyl 2-[(3S,4R)-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)OCCO)C[C@@H]1OC
InChIInChI=1S/C17H25ClN4O6/c1-26-13-8-22(9-14(24)28-6-5-23)4-3-12(13)20-16(25)10-7-11(18)15(19)21-17(10)27-2/h7,12-13,23H,3-6,8-9H2,1-2H3,(H2,19,21)(H,20,25)/t12-,13+/m1/s1
InChIKeyJCPWZVJVCQKQQV-OLZOCXBDSA-N
MW416.86 g/mol
LogP-0.32
Rot. Bonds8

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

2-hydroxyethyl 2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (PubChem CID 69137059) has the molecular formula C17H25ClN4O6 and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
PubChem CID69137059
Molecular FormulaC17H25ClN4O6
Molecular Weight416.86 g/mol
Exact Mass416.15
IUPAC Name2-hydroxyethyl 2-[(3S,4R)-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)OCCO)C[C@@H]1OC
InChIInChI=1S/C17H25ClN4O6/c1-26-13-8-22(9-14(24)28-6-5-23)4-3-12(13)20-16(25)10-7-11(18)15(19)21-17(10)27-2/h7,12-13,23H,3-6,8-9H2,1-2H3,(H2,19,21)(H,20,25)/t12-,13+/m1/s1
InChIKeyJCPWZVJVCQKQQV-OLZOCXBDSA-N
XLogP-0.32
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The IUPAC name of 2-hydroxyethyl 2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (CID 69137059) is 2-hydroxyethyl 2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The canonical SMILES for 2-hydroxyethyl 2-[(3S,4R)-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)OCCO)C[C@@H]1OC.
What is the InChIKey of 2-hydroxyethyl 2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The InChIKey is JCPWZVJVCQKQQV-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H25ClN4O6/c1-26-13-8-22(9-14(24)28-6-5-23)4-3-12(13)20-16(25)10-7-11(18)15(19)21-17(10)27-2/h7,12-13,23H,3-6,8-9H2,1-2H3,(H2,19,21)(H,20,25)/t12-,13+/m1/s1.
What are the key properties of 2-hydroxyethyl 2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
2-hydroxyethyl 2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate has a molecular weight of 416.86 g/mol, XLogP of -0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[(3S,4R)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate is sourced from PubChem (CID 69137059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).