[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate

C21H27N3O3 — CID 53327442

IUPAC[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate
SMILESCc1cccc(C(=O)NC23CC4CC(C2)CC(OC(=O)N2CCC2)(C4)C3)n1
InChIInChI=1S/C21H27N3O3/c1-14-4-2-5-17(22-14)18(25)23-20-9-15-8-16(10-20)12-21(11-15,13-20)27-19(26)24-6-3-7-24/h2,4-5,15-16H,3,6-13H2,1H3,(H,23,25)
InChIKeyYPQQYWMCFPLLJW-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.05
Rot. Bonds3

About [3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate

[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate (PubChem CID 53327442) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate
PubChem CID53327442
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate
SMILESCc1cccc(C(=O)NC23CC4CC(C2)CC(OC(=O)N2CCC2)(C4)C3)n1
InChIInChI=1S/C21H27N3O3/c1-14-4-2-5-17(22-14)18(25)23-20-9-15-8-16(10-20)12-21(11-15,13-20)27-19(26)24-6-3-7-24/h2,4-5,15-16H,3,6-13H2,1H3,(H,23,25)
InChIKeyYPQQYWMCFPLLJW-UHFFFAOYSA-N
XLogP3.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate?
The IUPAC name of [3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate (CID 53327442) is [3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate.
What is the SMILES notation for [3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate?
The canonical SMILES for [3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate is Cc1cccc(C(=O)NC23CC4CC(C2)CC(OC(=O)N2CCC2)(C4)C3)n1.
What is the InChIKey of [3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate?
The InChIKey is YPQQYWMCFPLLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-4-2-5-17(22-14)18(25)23-20-9-15-8-16(10-20)12-21(11-15,13-20)27-19(26)24-6-3-7-24/h2,4-5,15-16H,3,6-13H2,1H3,(H,23,25).
What are the key properties of [3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate?
[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl] azetidine-1-carboxylate is sourced from PubChem (CID 53327442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).