(1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride

C16H20ClN9O — CID 68988684

IUPAC(1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCl.c1cc(-n2cnnn2)ncc1OCc1cnn(C2C[C@H]3CC[C@@H](C2)N3)n1
InChIInChI=1S/C16H19N9O.ClH/c1-2-12-6-14(5-11(1)20-12)25-19-7-13(21-25)9-26-15-3-4-16(17-8-15)24-10-18-22-23-24;/h3-4,7-8,10-12,14,20H,1-2,5-6,9H2;1H/t11-,12+,14?;
InChIKeyJYKWZIULOSVRDA-IEVOETTMSA-N
MW389.85 g/mol
LogP1.11
Rot. Bonds5

About (1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride

(1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 68988684) has the molecular formula C16H20ClN9O and a molecular weight of 389.85 g/mol. Its IUPAC name is (1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID68988684
Molecular FormulaC16H20ClN9O
Molecular Weight389.85 g/mol
Exact Mass389.15
IUPAC Name(1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCl.c1cc(-n2cnnn2)ncc1OCc1cnn(C2C[C@H]3CC[C@@H](C2)N3)n1
InChIInChI=1S/C16H19N9O.ClH/c1-2-12-6-14(5-11(1)20-12)25-19-7-13(21-25)9-26-15-3-4-16(17-8-15)24-10-18-22-23-24;/h3-4,7-8,10-12,14,20H,1-2,5-6,9H2;1H/t11-,12+,14?;
InChIKeyJYKWZIULOSVRDA-IEVOETTMSA-N
XLogP1.11
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride (CID 68988684) is (1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride is Cl.c1cc(-n2cnnn2)ncc1OCc1cnn(C2C[C@H]3CC[C@@H](C2)N3)n1.
What is the InChIKey of (1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is JYKWZIULOSVRDA-IEVOETTMSA-N. The full InChI is InChI=1S/C16H19N9O.ClH/c1-2-12-6-14(5-11(1)20-12)25-19-7-13(21-25)9-26-15-3-4-16(17-8-15)24-10-18-22-23-24;/h3-4,7-8,10-12,14,20H,1-2,5-6,9H2;1H/t11-,12+,14?;.
What are the key properties of (1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride?
(1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 389.85 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 68988684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).