6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid

C20H21N3O2 — CID 70495458

IUPAC6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(C2C3CC4CC2CN(C4)C3)c(-c2ccncc2)c1
InChIInChI=1S/C20H21N3O2/c24-20(25)14-7-17(13-1-3-21-4-2-13)19(22-8-14)18-15-5-12-6-16(18)11-23(9-12)10-15/h1-4,7-8,12,15-16,18H,5-6,9-11H2,(H,24,25)
InChIKeyOGVMTGVRFJXKHA-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.90
Rot. Bonds3

About 6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid

6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid (PubChem CID 70495458) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid
PubChem CID70495458
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(C2C3CC4CC2CN(C4)C3)c(-c2ccncc2)c1
InChIInChI=1S/C20H21N3O2/c24-20(25)14-7-17(13-1-3-21-4-2-13)19(22-8-14)18-15-5-12-6-16(18)11-23(9-12)10-15/h1-4,7-8,12,15-16,18H,5-6,9-11H2,(H,24,25)
InChIKeyOGVMTGVRFJXKHA-UHFFFAOYSA-N
XLogP2.90
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid?
The IUPAC name of 6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid (CID 70495458) is 6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid is O=C(O)c1cnc(C2C3CC4CC2CN(C4)C3)c(-c2ccncc2)c1.
What is the InChIKey of 6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid?
The InChIKey is OGVMTGVRFJXKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-20(25)14-7-17(13-1-3-21-4-2-13)19(22-8-14)18-15-5-12-6-16(18)11-23(9-12)10-15/h1-4,7-8,12,15-16,18H,5-6,9-11H2,(H,24,25).
What are the key properties of 6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid?
6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-pyridin-4-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 70495458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).