1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate

C20H21N3O2 — CID 67181346

IUPAC1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate
SMILESO=C(OC1C2CC3CC1CN(C3)C2)c1cncc(-c2ccncc2)c1
InChIInChI=1S/C20H21N3O2/c24-20(16-7-15(8-22-9-16)14-1-3-21-4-2-14)25-19-17-5-13-6-18(19)12-23(10-13)11-17/h1-4,7-9,13,17-19H,5-6,10-12H2
InChIKeyXHKZNKMIWQXICT-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.64
Rot. Bonds3

About 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate

1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate (PubChem CID 67181346) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate
PubChem CID67181346
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate
SMILESO=C(OC1C2CC3CC1CN(C3)C2)c1cncc(-c2ccncc2)c1
InChIInChI=1S/C20H21N3O2/c24-20(16-7-15(8-22-9-16)14-1-3-21-4-2-14)25-19-17-5-13-6-18(19)12-23(10-13)11-17/h1-4,7-9,13,17-19H,5-6,10-12H2
InChIKeyXHKZNKMIWQXICT-UHFFFAOYSA-N
XLogP2.64
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate?
The IUPAC name of 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate (CID 67181346) is 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate.
What is the SMILES notation for 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate?
The canonical SMILES for 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate is O=C(OC1C2CC3CC1CN(C3)C2)c1cncc(-c2ccncc2)c1.
What is the InChIKey of 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate?
The InChIKey is XHKZNKMIWQXICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-20(16-7-15(8-22-9-16)14-1-3-21-4-2-14)25-19-17-5-13-6-18(19)12-23(10-13)11-17/h1-4,7-9,13,17-19H,5-6,10-12H2.
What are the key properties of 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate?
1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 67181346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).