(5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C21H25IN4O3 — CID 66883818

IUPAC(5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(NC2CCN(C(=O)OC3C4CC5CC3C(I)C(O)(C5)C4)C2)nc1
InChIInChI=1S/C21H25IN4O3/c22-19-16-6-13-5-14(8-21(19,28)7-13)18(16)29-20(27)26-4-3-15(11-26)25-17-2-1-12(9-23)10-24-17/h1-2,10,13-16,18-19,28H,3-8,11H2,(H,24,25)
InChIKeyWOUJNAAXCKYNKF-UHFFFAOYSA-N
MW508.36 g/mol
LogP2.93
Rot. Bonds3

About (5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate

(5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 66883818) has the molecular formula C21H25IN4O3 and a molecular weight of 508.36 g/mol. Its IUPAC name is (5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID66883818
Molecular FormulaC21H25IN4O3
Molecular Weight508.36 g/mol
Exact Mass508.10
IUPAC Name(5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(NC2CCN(C(=O)OC3C4CC5CC3C(I)C(O)(C5)C4)C2)nc1
InChIInChI=1S/C21H25IN4O3/c22-19-16-6-13-5-14(8-21(19,28)7-13)18(16)29-20(27)26-4-3-15(11-26)25-17-2-1-12(9-23)10-24-17/h1-2,10,13-16,18-19,28H,3-8,11H2,(H,24,25)
InChIKeyWOUJNAAXCKYNKF-UHFFFAOYSA-N
XLogP2.93
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155545
[5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884530
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 76747223
(5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate
CID 58171580
[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 66883688
(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 58254888
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-methoxycarbonyl-2-adamantyl] 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155516
(5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155519

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 66883818) is (5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is N#Cc1ccc(NC2CCN(C(=O)OC3C4CC5CC3C(I)C(O)(C5)C4)C2)nc1.
What is the InChIKey of (5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is WOUJNAAXCKYNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN4O3/c22-19-16-6-13-5-14(8-21(19,28)7-13)18(16)29-20(27)26-4-3-15(11-26)25-17-2-1-12(9-23)10-24-17/h1-2,10,13-16,18-19,28H,3-8,11H2,(H,24,25).
What are the key properties of (5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
(5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 508.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66883818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).