[(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone

C29H27NO — CID 101014500

IUPAC[(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)c1ccc3ccccc3c1)[C@@H](c1ccc3ccccc3c1)C2
InChIInChI=1S/C29H27NO/c1-30-25-14-15-27(30)28(29(31)24-13-11-20-7-3-5-9-22(20)17-24)26(18-25)23-12-10-19-6-2-4-8-21(19)16-23/h2-13,16-17,25-28H,14-15,18H2,1H3/t25-,26+,27+,28-/m0/s1
InChIKeyZPGAUYTZQONWGN-HFLBTKGNSA-N
MW405.54 g/mol
LogP6.44
Rot. Bonds3

About [(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone

[(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone (PubChem CID 101014500) has the molecular formula C29H27NO and a molecular weight of 405.54 g/mol. Its IUPAC name is [(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone
PubChem CID101014500
Molecular FormulaC29H27NO
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Name[(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)c1ccc3ccccc3c1)[C@@H](c1ccc3ccccc3c1)C2
InChIInChI=1S/C29H27NO/c1-30-25-14-15-27(30)28(29(31)24-13-11-20-7-3-5-9-22(20)17-24)26(18-25)23-12-10-19-6-2-4-8-21(19)16-23/h2-13,16-17,25-28H,14-15,18H2,1H3/t25-,26+,27+,28-/m0/s1
InChIKeyZPGAUYTZQONWGN-HFLBTKGNSA-N
XLogP6.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone (CID 101014500) is [(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone is CN1[C@H]2CC[C@@H]1[C@@H](C(=O)c1ccc3ccccc3c1)[C@@H](c1ccc3ccccc3c1)C2.
What is the InChIKey of [(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone?
The InChIKey is ZPGAUYTZQONWGN-HFLBTKGNSA-N. The full InChI is InChI=1S/C29H27NO/c1-30-25-14-15-27(30)28(29(31)24-13-11-20-7-3-5-9-22(20)17-24)26(18-25)23-12-10-19-6-2-4-8-21(19)16-23/h2-13,16-17,25-28H,14-15,18H2,1H3/t25-,26+,27+,28-/m0/s1.
What are the key properties of [(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone?
[(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone has a molecular weight of 405.54 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 101014500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).