3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C23H29N3O2 — CID 70784653

IUPAC3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2
InChIInChI=1S/C23H29N3O2/c1-28-22-8-3-2-6-19(22)10-12-23(27)26-15-18-9-11-21(26)17-25(14-18)16-20-7-4-5-13-24-20/h2-8,13,18,21H,9-12,14-17H2,1H3/t18-,21+/m0/s1
InChIKeyVTBWBARUMVISAS-GHTZIAJQSA-N
MW379.50 g/mol
LogP3.15
Rot. Bonds6

About 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 70784653) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID70784653
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2
InChIInChI=1S/C23H29N3O2/c1-28-22-8-3-2-6-19(22)10-12-23(27)26-15-18-9-11-21(26)17-25(14-18)16-20-7-4-5-13-24-20/h2-8,13,18,21H,9-12,14-17H2,1H3/t18-,21+/m0/s1
InChIKeyVTBWBARUMVISAS-GHTZIAJQSA-N
XLogP3.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 70784653) is 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is COc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is VTBWBARUMVISAS-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-28-22-8-3-2-6-19(22)10-12-23(27)26-15-18-9-11-21(26)17-25(14-18)16-20-7-4-5-13-24-20/h2-8,13,18,21H,9-12,14-17H2,1H3/t18-,21+/m0/s1.
What are the key properties of 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 379.50 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 70784653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).