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

C21H22N2O2 — CID 25050775

IUPAC1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate
SMILESO=C(OC1C2CC3CC1CN(C3)C2)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C21H22N2O2/c24-21(17-8-16(9-22-10-17)15-4-2-1-3-5-15)25-20-18-6-14-7-19(20)13-23(11-14)12-18/h1-5,8-10,14,18-20H,6-7,11-13H2
InChIKeyXMUHPJMLRYDPMI-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.25
Rot. Bonds3

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

1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate (PubChem CID 25050775) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Name1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate
PubChem CID25050775
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate
SMILESO=C(OC1C2CC3CC1CN(C3)C2)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C21H22N2O2/c24-21(17-8-16(9-22-10-17)15-4-2-1-3-5-15)25-20-18-6-14-7-19(20)13-23(11-14)12-18/h1-5,8-10,14,18-20H,6-7,11-13H2
InChIKeyXMUHPJMLRYDPMI-UHFFFAOYSA-N
XLogP3.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Nicotinic acid, 1-adamantylmethyl ester
CID 64198
Nicotinic acid, 2-(1-adamantyl)ethyl ester
CID 64458
Micinicate
CID 20055289
[2-(1-Adamantyl)-2-oxoethyl] pyridine-3-carboxylate
CID 4091565
[4-(Dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate
CID 44593393
(6,7-Diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate
CID 44593395
5-Methyl-2-(1-methylethyl)cyclohexyl 3-pyridinecarboxylate
CID 67659967
Nicotinic acid, alpha-phenylbenzyl ester
CID 59073
5-Methyl-2-(isopropyl)cyclohexyl nicotinate
CID 13773421
Methyl 5-phenylnicotinate
CID 20100220
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-(3-methylbut-2-enyl)pyridin-1-ium-3-carboxylate bromide
CID 72196533
[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate
CID 122190723

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate?
The IUPAC name of 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate (CID 25050775) is 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate.
What is the SMILES notation for 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate?
The canonical SMILES for 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate is O=C(OC1C2CC3CC1CN(C3)C2)c1cncc(-c2ccccc2)c1.
What is the InChIKey of 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate?
The InChIKey is XMUHPJMLRYDPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-21(17-8-16(9-22-10-17)15-4-2-1-3-5-15)25-20-18-6-14-7-19(20)13-23(11-14)12-18/h1-5,8-10,14,18-20H,6-7,11-13H2.
What are the key properties of 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate?
1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[3.3.1.13,7]decan-4-yl 5-phenylpyridine-3-carboxylate is sourced from PubChem (CID 25050775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).