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

C24H28N4O — CID 72879054

IUPAC[(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone
SMILESCCn1ccc2c(CN3C[C@H]4CC[C@@H]3CN(C(=O)c3cccnc3)C4)cccc21
InChIInChI=1S/C24H28N4O/c1-2-26-12-10-22-20(5-3-7-23(22)26)16-27-14-18-8-9-21(27)17-28(15-18)24(29)19-6-4-11-25-13-19/h3-7,10-13,18,21H,2,8-9,14-17H2,1H3/t18-,21-/m1/s1
InChIKeyJMCVAMNIFYRDGG-WIYYLYMNSA-N
MW388.52 g/mol
LogP3.79
Rot. Bonds4

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

[(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone (PubChem CID 72879054) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is [(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone
PubChem CID72879054
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name[(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone
SMILESCCn1ccc2c(CN3C[C@H]4CC[C@@H]3CN(C(=O)c3cccnc3)C4)cccc21
InChIInChI=1S/C24H28N4O/c1-2-26-12-10-22-20(5-3-7-23(22)26)16-27-14-18-8-9-21(27)17-28(15-18)24(29)19-6-4-11-25-13-19/h3-7,10-13,18,21H,2,8-9,14-17H2,1H3/t18-,21-/m1/s1
InChIKeyJMCVAMNIFYRDGG-WIYYLYMNSA-N
XLogP3.79
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 156603609
3-(3,5-dimethylpyrazolidin-4-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133134138
(1R,5S)-N-propan-2-yl-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133133397
[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 72915231
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031
2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72933484
pyridin-3-yl-[(1R,5S)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164643415
[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72907913
(1R,5R)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72858014
[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70707917
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinoxalin-6-ylmethanone
CID 72881858

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone (CID 72879054) is [(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone is CCn1ccc2c(CN3C[C@H]4CC[C@@H]3CN(C(=O)c3cccnc3)C4)cccc21.
What is the InChIKey of [(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone?
The InChIKey is JMCVAMNIFYRDGG-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H28N4O/c1-2-26-12-10-22-20(5-3-7-23(22)26)16-27-14-18-8-9-21(27)17-28(15-18)24(29)19-6-4-11-25-13-19/h3-7,10-13,18,21H,2,8-9,14-17H2,1H3/t18-,21-/m1/s1.
What are the key properties of [(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone?
[(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone has a molecular weight of 388.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 72879054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).