1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C24H24N2O2 — CID 133130081

IUPAC1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)c1c3ccccc3cc3ccccc13)C2
InChIInChI=1S/C24H24N2O2/c1-16(27)25-13-17-10-11-20(15-25)26(14-17)24(28)23-21-8-4-2-6-18(21)12-19-7-3-5-9-22(19)23/h2-9,12,17,20H,10-11,13-15H2,1H3/t17-,20+/m1/s1
InChIKeyYSWVNBFYYUCMPT-XLIONFOSSA-N
MW372.47 g/mol
LogP4.08
Rot. Bonds1

About 1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 133130081) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID133130081
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)c1c3ccccc3cc3ccccc13)C2
InChIInChI=1S/C24H24N2O2/c1-16(27)25-13-17-10-11-20(15-25)26(14-17)24(28)23-21-8-4-2-6-18(21)12-19-7-3-5-9-22(19)23/h2-9,12,17,20H,10-11,13-15H2,1H3/t17-,20+/m1/s1
InChIKeyYSWVNBFYYUCMPT-XLIONFOSSA-N
XLogP4.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one
CID 74234424
(1R,5S)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133111139
1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone
CID 72920744
(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133114622
1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 74245518
1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72903507
1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 74235165
1-[(1R,5S)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133130249
(1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72870268
3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one
CID 72905786
(1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133127043
1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 74240802

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 133130081) is 1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)c1c3ccccc3cc3ccccc13)C2.
What is the InChIKey of 1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is YSWVNBFYYUCMPT-XLIONFOSSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-16(27)25-13-17-10-11-20(15-25)26(14-17)24(28)23-21-8-4-2-6-18(21)12-19-7-3-5-9-22(19)23/h2-9,12,17,20H,10-11,13-15H2,1H3/t17-,20+/m1/s1.
What are the key properties of 1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 372.47 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 133130081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).