[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate

C27H34N4O2 — CID 69225681

About [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate

[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate (PubChem CID 69225681) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate.

Molecular Properties

• Compound Name: [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate
• PubChem CID: 69225681
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate
• SMILES: CN(C)C1CCN(CCC(=O)OC2C[C@H]3CC[C@@H](C2)N3c2ccc(C#N)c3ccccc23)C1
• InChI: InChI=1S/C27H34N4O2/c1-29(2)22-11-13-30(18-22)14-12-27(32)33-23-15-20-8-9-21(16-23)31(20)26-10-7-19(17-28)24-5-3-4-6-25(24)26/h3-7,10,20-23H,8-9,11-16,18H2,1-2H3/t20-,21+,22?,23?
• InChIKey: QLFBEZBFHCHSBQ-OIRDZHBESA-N
• XLogP: 3.78
• TPSA: 59.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate?

The IUPAC name of [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate (CID 69225681) is [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate.

What is the SMILES notation for [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate?

The canonical SMILES for [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate is CN(C)C1CCN(CCC(=O)OC2C[C@H]3CC[C@@H](C2)N3c2ccc(C#N)c3ccccc23)C1.

What is the InChIKey of [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate?

The InChIKey is QLFBEZBFHCHSBQ-OIRDZHBESA-N. The full InChI is InChI=1S/C27H34N4O2/c1-29(2)22-11-13-30(18-22)14-12-27(32)33-23-15-20-8-9-21(16-23)31(20)26-10-7-19(17-28)24-5-3-4-6-25(24)26/h3-7,10,20-23H,8-9,11-16,18H2,1-2H3/t20-,21+,22?,23?.

What are the key properties of [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate?

[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate has a molecular weight of 446.60 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 69225681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).