[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate

C21H26N6O3 — CID 66883688

IUPAC[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(N[C@@H]2CCN(C(=O)OC3C4CC5C[C@H]3CC(C(N)=O)(C5)C4)C2)nn1
InChIInChI=1S/C21H26N6O3/c22-10-15-1-2-17(26-25-15)24-16-3-4-27(11-16)20(29)30-18-13-5-12-6-14(18)9-21(7-12,8-13)19(23)28/h1-2,12-14,16,18H,3-9,11H2,(H2,23,28)(H,24,26)/t12?,13-,14?,16+,18?,21?/m0/s1
InChIKeyORSYTNOZAHVVLT-FVLLNEDTSA-N
MW410.48 g/mol
LogP1.65
Rot. Bonds4

About [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate

[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 66883688) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate
PubChem CID66883688
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(N[C@@H]2CCN(C(=O)OC3C4CC5C[C@H]3CC(C(N)=O)(C5)C4)C2)nn1
InChIInChI=1S/C21H26N6O3/c22-10-15-1-2-17(26-25-15)24-16-3-4-27(11-16)20(29)30-18-13-5-12-6-14(18)9-21(7-12,8-13)19(23)28/h1-2,12-14,16,18H,3-9,11H2,(H2,23,28)(H,24,26)/t12?,13-,14?,16+,18?,21?/m0/s1
InChIKeyORSYTNOZAHVVLT-FVLLNEDTSA-N
XLogP1.65
TPSA134.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate (CID 66883688) is [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate is N#Cc1ccc(N[C@@H]2CCN(C(=O)OC3C4CC5C[C@H]3CC(C(N)=O)(C5)C4)C2)nn1.
What is the InChIKey of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is ORSYTNOZAHVVLT-FVLLNEDTSA-N. The full InChI is InChI=1S/C21H26N6O3/c22-10-15-1-2-17(26-25-15)24-16-3-4-27(11-16)20(29)30-18-13-5-12-6-14(18)9-21(7-12,8-13)19(23)28/h1-2,12-14,16,18H,3-9,11H2,(H2,23,28)(H,24,26)/t12?,13-,14?,16+,18?,21?/m0/s1.
What are the key properties of [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate?
[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66883688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).