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

C22H27NO — CID 10782036

IUPAC1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(C)c3ccccc23)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C22H27NO/c1-4-21(24)22-19(13-15-10-12-20(22)23(15)3)18-11-9-14(2)16-7-5-6-8-17(16)18/h5-9,11,15,19-20,22H,4,10,12-13H2,1-3H3/t15-,19+,20+,22-/m0/s1
InChIKeyIPNBFKHSLCHSJS-JIZZLUJTSA-N
MW321.46 g/mol
LogP4.69
Rot. Bonds3

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

1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 10782036) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID10782036
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(C)c3ccccc23)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C22H27NO/c1-4-21(24)22-19(13-15-10-12-20(22)23(15)3)18-11-9-14(2)16-7-5-6-8-17(16)18/h5-9,11,15,19-20,22H,4,10,12-13H2,1-3H3/t15-,19+,20+,22-/m0/s1
InChIKeyIPNBFKHSLCHSJS-JIZZLUJTSA-N
XLogP4.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one with MolForge

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Related Compounds

1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 11777982
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10404601
1-[(1R,2S,3S,5S)-8-methyl-3-(4-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10424842
1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 18396809
1-[(1R,2S,3S,5S)-3-(6-methoxy-5-prop-1-en-2-ylnaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10691009
8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 91199321
ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69427733
1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68931630
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
(E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one
CID 101167095
methyl (2S,5R)-8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919798

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 10782036) is 1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@H]1[C@@H](c2ccc(C)c3ccccc23)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of 1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is IPNBFKHSLCHSJS-JIZZLUJTSA-N. The full InChI is InChI=1S/C22H27NO/c1-4-21(24)22-19(13-15-10-12-20(22)23(15)3)18-11-9-14(2)16-7-5-6-8-17(16)18/h5-9,11,15,19-20,22H,4,10,12-13H2,1-3H3/t15-,19+,20+,22-/m0/s1.
What are the key properties of 1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 321.46 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 10782036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).