[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone

C22H27N3O3 — CID 72907913

IUPAC[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
SMILESCOc1cc(CN2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)cc(OC)c1
InChIInChI=1S/C22H27N3O3/c1-27-20-9-17(10-21(11-20)28-2)14-24-12-16-3-4-19(24)15-25(13-16)22(26)18-5-7-23-8-6-18/h5-11,16,19H,3-4,12-15H2,1-2H3/t16-,19-/m1/s1
InChIKeyBFUDRXJLAOGMCQ-VQIMIIECSA-N
MW381.48 g/mol
LogP2.84
Rot. Bonds5

About [(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone

[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone (PubChem CID 72907913) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
PubChem CID72907913
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
SMILESCOc1cc(CN2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)cc(OC)c1
InChIInChI=1S/C22H27N3O3/c1-27-20-9-17(10-21(11-20)28-2)14-24-12-16-3-4-19(24)15-25(13-16)22(26)18-5-7-23-8-6-18/h5-11,16,19H,3-4,12-15H2,1-2H3/t16-,19-/m1/s1
InChIKeyBFUDRXJLAOGMCQ-VQIMIIECSA-N
XLogP2.84
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone (CID 72907913) is [(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone is COc1cc(CN2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)cc(OC)c1.
What is the InChIKey of [(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The InChIKey is BFUDRXJLAOGMCQ-VQIMIIECSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-27-20-9-17(10-21(11-20)28-2)14-24-12-16-3-4-19(24)15-25(13-16)22(26)18-5-7-23-8-6-18/h5-11,16,19H,3-4,12-15H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of [(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone has a molecular weight of 381.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 72907913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).