1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C21H29N3O2 — CID 74235165

IUPAC1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(CN3CCCC3)cc1)C2
InChIInChI=1S/C21H29N3O2/c1-16(25)23-13-18-6-9-20(15-23)24(14-18)21(26)19-7-4-17(5-8-19)12-22-10-2-3-11-22/h4-5,7-8,18,20H,2-3,6,9-15H2,1H3/t18-,20+/m0/s1
InChIKeyYHLCFUCPAVEKCA-AZUAARDMSA-N
MW355.48 g/mol
LogP2.37
Rot. Bonds3

About 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 74235165) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID74235165
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(CN3CCCC3)cc1)C2
InChIInChI=1S/C21H29N3O2/c1-16(25)23-13-18-6-9-20(15-23)24(14-18)21(26)19-7-4-17(5-8-19)12-22-10-2-3-11-22/h4-5,7-8,18,20H,2-3,6,9-15H2,1H3/t18-,20+/m0/s1
InChIKeyYHLCFUCPAVEKCA-AZUAARDMSA-N
XLogP2.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,5S)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133130249
(1R,5R)-N,N-dimethyl-6-[4-(tetrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72851895
1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72903507
(3-hydroxyazetidin-1-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 74236555
[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 90653096
1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133130081
(4-propan-2-yloxyphenyl)-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70738267
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 70780531
(1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133111139
(3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70705542
1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 74245518
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 72877286

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 74235165) is 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(CN3CCCC3)cc1)C2.
What is the InChIKey of 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is YHLCFUCPAVEKCA-AZUAARDMSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-16(25)23-13-18-6-9-20(15-23)24(14-18)21(26)19-7-4-17(5-8-19)12-22-10-2-3-11-22/h4-5,7-8,18,20H,2-3,6,9-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 355.48 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 74235165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).