(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C21H25ClN4O3 — CID 76747223

IUPAC(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1cnc(NC2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c22-17-5-13(9-23)10-24-19(17)25-16-1-2-26(11-16)20(27)29-18-14-3-12-4-15(18)8-21(28,6-12)7-14/h5,10,12,14-16,18,28H,1-4,6-8,11H2,(H,24,25)
InChIKeyPQYNEYUVYAHMLX-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.17
Rot. Bonds3

About (5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate

(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 76747223) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is (5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID76747223
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1cnc(NC2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c22-17-5-13(9-23)10-24-19(17)25-16-1-2-26(11-16)20(27)29-18-14-3-12-4-15(18)8-21(28,6-12)7-14/h5,10,12,14-16,18,28H,1-4,6-8,11H2,(H,24,25)
InChIKeyPQYNEYUVYAHMLX-UHFFFAOYSA-N
XLogP3.17
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155545
[(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67479724
(5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 76747198
(5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 58171537
2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 123329892
(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 58254796
[(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 66884371
[(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 66884607
(5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 76747189
[5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884530
methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate
CID 133385695
(5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66883818

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 76747223) is (5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is N#Cc1cnc(NC2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)c(Cl)c1.
What is the InChIKey of (5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is PQYNEYUVYAHMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c22-17-5-13(9-23)10-24-19(17)25-16-1-2-26(11-16)20(27)29-18-14-3-12-4-15(18)8-21(28,6-12)7-14/h5,10,12,14-16,18,28H,1-4,6-8,11H2,(H,24,25).
What are the key properties of (5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 416.91 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76747223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).