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

C23H28N4O4 — CID 67155519

IUPAC(5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(Nc4ncccc4C#N)C1)C(C3)C2
InChIInChI=1S/C23H28N4O4/c1-30-21(28)23-9-14-7-16(10-23)19(17(8-14)11-23)31-22(29)27-6-4-18(13-27)26-20-15(12-24)3-2-5-25-20/h2-3,5,14,16-19H,4,6-11,13H2,1H3,(H,25,26)
InChIKeyUZWCTTAUCQDRDT-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.94
Rot. Bonds4

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

(5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 67155519) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID67155519
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(Nc4ncccc4C#N)C1)C(C3)C2
InChIInChI=1S/C23H28N4O4/c1-30-21(28)23-9-14-7-16(10-23)19(17(8-14)11-23)31-22(29)27-6-4-18(13-27)26-20-15(12-24)3-2-5-25-20/h2-3,5,14,16-19H,4,6-11,13H2,1H3,(H,25,26)
InChIKeyUZWCTTAUCQDRDT-UHFFFAOYSA-N
XLogP2.94
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 67155519) is (5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is COC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(Nc4ncccc4C#N)C1)C(C3)C2.
What is the InChIKey of (5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is UZWCTTAUCQDRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-30-21(28)23-9-14-7-16(10-23)19(17(8-14)11-23)31-22(29)27-6-4-18(13-27)26-20-15(12-24)3-2-5-25-20/h2-3,5,14,16-19H,4,6-11,13H2,1H3,(H,25,26).
What are the key properties of (5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
(5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67155519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).