1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C22H28N2O — CID 101101842

IUPAC1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(C)n3C)cc2)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C22H28N2O/c1-4-21(25)22-18(13-17-10-11-19(22)23-17)15-6-8-16(9-7-15)20-12-5-14(2)24(20)3/h5-9,12,17-19,22-23H,4,10-11,13H2,1-3H3/t17-,18+,19+,22-/m0/s1
InChIKeyXOWYBHZWCWBQKP-JYLXEMOASA-N
MW336.48 g/mol
LogP4.20
Rot. Bonds4

About 1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 101101842) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID101101842
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(C)n3C)cc2)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C22H28N2O/c1-4-21(25)22-18(13-17-10-11-19(22)23-17)15-6-8-16(9-7-15)20-12-5-14(2)24(20)3/h5-9,12,17-19,22-23H,4,10-11,13H2,1-3H3/t17-,18+,19+,22-/m0/s1
InChIKeyXOWYBHZWCWBQKP-JYLXEMOASA-N
XLogP4.20
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 101101842) is 1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(C)n3C)cc2)C[C@@H]2CC[C@H]1N2.
What is the InChIKey of 1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is XOWYBHZWCWBQKP-JYLXEMOASA-N. The full InChI is InChI=1S/C22H28N2O/c1-4-21(25)22-18(13-17-10-11-19(22)23-17)15-6-8-16(9-7-15)20-12-5-14(2)24(20)3/h5-9,12,17-19,22-23H,4,10-11,13H2,1-3H3/t17-,18+,19+,22-/m0/s1.
What are the key properties of 1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 336.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 101101842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).