[(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone

C22H24N6O3 — CID 98068165

IUPAC[(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone
SMILESCOc1ncccc1C1(O)C[C@H]2CC[C@H](C1)N2C(=O)c1cccc(-n2nnnc2C)c1
InChIInChI=1S/C22H24N6O3/c1-14-24-25-26-28(14)16-6-3-5-15(11-16)21(29)27-17-8-9-18(27)13-22(30,12-17)19-7-4-10-23-20(19)31-2/h3-7,10-11,17-18,30H,8-9,12-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyURZBHQCOAIFBQR-QZTJIDSGSA-N
MW420.47 g/mol
LogP2.03
Rot. Bonds4

About [(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone

[(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone (PubChem CID 98068165) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone
PubChem CID98068165
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name[(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone
SMILESCOc1ncccc1C1(O)C[C@H]2CC[C@H](C1)N2C(=O)c1cccc(-n2nnnc2C)c1
InChIInChI=1S/C22H24N6O3/c1-14-24-25-26-28(14)16-6-3-5-15(11-16)21(29)27-17-8-9-18(27)13-22(30,12-17)19-7-4-10-23-20(19)31-2/h3-7,10-11,17-18,30H,8-9,12-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyURZBHQCOAIFBQR-QZTJIDSGSA-N
XLogP2.03
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?
The IUPAC name of [(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone (CID 98068165) is [(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone is COc1ncccc1C1(O)C[C@H]2CC[C@H](C1)N2C(=O)c1cccc(-n2nnnc2C)c1.
What is the InChIKey of [(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?
The InChIKey is URZBHQCOAIFBQR-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-14-24-25-26-28(14)16-6-3-5-15(11-16)21(29)27-17-8-9-18(27)13-22(30,12-17)19-7-4-10-23-20(19)31-2/h3-7,10-11,17-18,30H,8-9,12-13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?
[(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone has a molecular weight of 420.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 98068165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).