[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate

C25H29N3O3 — CID 69225104

IUPAC[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate
SMILESN#Cc1ccc(N2[C@@H]3CC[C@H]2CC(OC(=O)CCN2CCOCC2)C3)c2ccccc12
InChIInChI=1S/C25H29N3O3/c26-17-18-5-8-24(23-4-2-1-3-22(18)23)28-19-6-7-20(28)16-21(15-19)31-25(29)9-10-27-11-13-30-14-12-27/h1-5,8,19-21H,6-7,9-16H2/t19-,20+,21?
InChIKeyKGAWWAAVTRGXGT-WCRBZPEASA-N
MW419.53 g/mol
LogP3.48
Rot. Bonds5

About [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate

[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate (PubChem CID 69225104) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate
PubChem CID69225104
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate
SMILESN#Cc1ccc(N2[C@@H]3CC[C@H]2CC(OC(=O)CCN2CCOCC2)C3)c2ccccc12
InChIInChI=1S/C25H29N3O3/c26-17-18-5-8-24(23-4-2-1-3-22(18)23)28-19-6-7-20(28)16-21(15-19)31-25(29)9-10-27-11-13-30-14-12-27/h1-5,8,19-21H,6-7,9-16H2/t19-,20+,21?
InChIKeyKGAWWAAVTRGXGT-WCRBZPEASA-N
XLogP3.48
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-morpholin-4-ylpropanoate?
The IUPAC name of [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate (CID 69225104) is [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate.
What is the SMILES notation for [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate?
The canonical SMILES for [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate is N#Cc1ccc(N2[C@@H]3CC[C@H]2CC(OC(=O)CCN2CCOCC2)C3)c2ccccc12.
What is the InChIKey of [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate?
The InChIKey is KGAWWAAVTRGXGT-WCRBZPEASA-N. The full InChI is InChI=1S/C25H29N3O3/c26-17-18-5-8-24(23-4-2-1-3-22(18)23)28-19-6-7-20(28)16-21(15-19)31-25(29)9-10-27-11-13-30-14-12-27/h1-5,8,19-21H,6-7,9-16H2/t19-,20+,21?.
What are the key properties of [(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate?
[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate has a molecular weight of 419.53 g/mol, XLogP of 3.48, 5 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-morpholin-4-ylpropanoate is sourced from PubChem (CID 69225104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).