[4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C22H27N3O — CID 121499669

IUPAC[4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3cnccc3N)cc2)C1
InChIInChI=1S/C22H27N3O/c1-21(2)10-17-11-22(3,13-21)14-25(17)20(26)16-6-4-15(5-7-16)18-12-24-9-8-19(18)23/h4-9,12,17H,10-11,13-14H2,1-3H3,(H2,23,24)/t17-,22-/m1/s1
InChIKeyVTLYNIYWOWXMEX-VGOFRKELSA-N
MW349.48 g/mol
LogP4.37
Rot. Bonds2

About [4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 121499669) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is [4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID121499669
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name[4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3cnccc3N)cc2)C1
InChIInChI=1S/C22H27N3O/c1-21(2)10-17-11-22(3,13-21)14-25(17)20(26)16-6-4-15(5-7-16)18-12-24-9-8-19(18)23/h4-9,12,17H,10-11,13-14H2,1-3H3,(H2,23,24)/t17-,22-/m1/s1
InChIKeyVTLYNIYWOWXMEX-VGOFRKELSA-N
XLogP4.37
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 121499669) is [4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3cnccc3N)cc2)C1.
What is the InChIKey of [4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is VTLYNIYWOWXMEX-VGOFRKELSA-N. The full InChI is InChI=1S/C22H27N3O/c1-21(2)10-17-11-22(3,13-21)14-25(17)20(26)16-6-4-15(5-7-16)18-12-24-9-8-19(18)23/h4-9,12,17H,10-11,13-14H2,1-3H3,(H2,23,24)/t17-,22-/m1/s1.
What are the key properties of [4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 349.48 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-3-pyridinyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 121499669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).