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

C23H32N4O4 — CID 66884607

IUPAC[(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)c1cccnc1NC1CCN(C(=O)OC2C3CC4C[C@@H]2CC(O)(C4)C3)C1
InChIInChI=1S/C23H32N4O4/c1-26(2)21(28)18-4-3-6-24-20(18)25-17-5-7-27(13-17)22(29)31-19-15-8-14-9-16(19)12-23(30,10-14)11-15/h3-4,6,14-17,19,30H,5,7-13H2,1-2H3,(H,24,25)/t14?,15-,16?,17?,19?,23?/m1/s1
InChIKeyGPZRYDQPTGSSML-RBBMYCKUSA-N
MW428.53 g/mol
LogP2.35
Rot. Bonds4

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

[(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 66884607) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID66884607
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name[(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)c1cccnc1NC1CCN(C(=O)OC2C3CC4C[C@@H]2CC(O)(C4)C3)C1
InChIInChI=1S/C23H32N4O4/c1-26(2)21(28)18-4-3-6-24-20(18)25-17-5-7-27(13-17)22(29)31-19-15-8-14-9-16(19)12-23(30,10-14)11-15/h3-4,6,14-17,19,30H,5,7-13H2,1-2H3,(H,24,25)/t14?,15-,16?,17?,19?,23?/m1/s1
InChIKeyGPZRYDQPTGSSML-RBBMYCKUSA-N
XLogP2.35
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of [(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 66884607) is [(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for [(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CN(C)C(=O)c1cccnc1NC1CCN(C(=O)OC2C3CC4C[C@@H]2CC(O)(C4)C3)C1.
What is the InChIKey of [(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is GPZRYDQPTGSSML-RBBMYCKUSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-26(2)21(28)18-4-3-6-24-20(18)25-17-5-7-27(13-17)22(29)31-19-15-8-14-9-16(19)12-23(30,10-14)11-15/h3-4,6,14-17,19,30H,5,7-13H2,1-2H3,(H,24,25)/t14?,15-,16?,17?,19?,23?/m1/s1.
What are the key properties of [(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
[(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66884607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).