[6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C27H30N2O2 — CID 58211061

IUPAC[6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(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)c2cccc(COc3cccc4ccccc34)n2)C1
InChIInChI=1S/C27H30N2O2/c1-26(2)14-21-15-27(3,17-26)18-29(21)25(30)23-12-7-10-20(28-23)16-31-24-13-6-9-19-8-4-5-11-22(19)24/h4-13,21H,14-18H2,1-3H3/t21-,27-/m1/s1
InChIKeyMYWYDLYIZGKJOV-JIPXPUAJSA-N
MW414.55 g/mol
LogP5.85
Rot. Bonds4

About [6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 58211061) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID58211061
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name[6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(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)c2cccc(COc3cccc4ccccc34)n2)C1
InChIInChI=1S/C27H30N2O2/c1-26(2)14-21-15-27(3,17-26)18-29(21)25(30)23-12-7-10-20(28-23)16-31-24-13-6-9-19-8-4-5-11-22(19)24/h4-13,21H,14-18H2,1-3H3/t21-,27-/m1/s1
InChIKeyMYWYDLYIZGKJOV-JIPXPUAJSA-N
XLogP5.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 58211061) is [6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(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)c2cccc(COc3cccc4ccccc34)n2)C1.
What is the InChIKey of [6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is MYWYDLYIZGKJOV-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-26(2)14-21-15-27(3,17-26)18-29(21)25(30)23-12-7-10-20(28-23)16-31-24-13-6-9-19-8-4-5-11-22(19)24/h4-13,21H,14-18H2,1-3H3/t21-,27-/m1/s1.
What are the key properties of [6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 414.55 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(naphthalen-1-yloxymethyl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 58211061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).