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

C21H26N4O3 — CID 67155545

IUPAC(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(NC2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1
InChIInChI=1S/C21H26N4O3/c22-10-13-1-2-18(23-11-13)24-17-3-4-25(12-17)20(26)28-19-15-5-14-6-16(19)9-21(27,7-14)8-15/h1-2,11,14-17,19,27H,3-9,12H2,(H,23,24)
InChIKeyGQHLPXNZJIGNDO-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.52
Rot. Bonds3

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

(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 67155545) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID67155545
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(NC2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1
InChIInChI=1S/C21H26N4O3/c22-10-13-1-2-18(23-11-13)24-17-3-4-25(12-17)20(26)28-19-15-5-14-6-16(19)9-21(27,7-14)8-15/h1-2,11,14-17,19,27H,3-9,12H2,(H,23,24)
InChIKeyGQHLPXNZJIGNDO-UHFFFAOYSA-N
XLogP2.52
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 67155545) is (5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is N#Cc1ccc(NC2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1.
What is the InChIKey of (5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is GQHLPXNZJIGNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c22-10-13-1-2-18(23-11-13)24-17-3-4-25(12-17)20(26)28-19-15-5-14-6-16(19)9-21(27,7-14)8-15/h1-2,11,14-17,19,27H,3-9,12H2,(H,23,24).
What are the key properties of (5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.52, 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-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67155545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).