3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one

C27H39N5O — CID 59450920

IUPAC3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
SMILESN[C@@H]1CCN(c2nc3ccccc3n(C3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)C1
InChIInChI=1S/C27H39N5O/c28-19-14-15-30(18-19)26-27(33)32(25-11-7-6-10-24(25)29-26)23-16-21-12-13-22(17-23)31(21)20-8-4-2-1-3-5-9-20/h6-7,10-11,19-23H,1-5,8-9,12-18,28H2/t19-,21-,22+,23?/m1/s1
InChIKeySMXDKYPJJWXFLI-MEMABINQSA-N
MW449.64 g/mol
LogP4.21
Rot. Bonds3

About 3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one

3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one (PubChem CID 59450920) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is 3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one.

Molecular Properties

Compound Name3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
PubChem CID59450920
Molecular FormulaC27H39N5O
Molecular Weight449.64 g/mol
Exact Mass449.32
IUPAC Name3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
SMILESN[C@@H]1CCN(c2nc3ccccc3n(C3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)C1
InChIInChI=1S/C27H39N5O/c28-19-14-15-30(18-19)26-27(33)32(25-11-7-6-10-24(25)29-26)23-16-21-12-13-22(17-23)31(21)20-8-4-2-1-3-5-9-20/h6-7,10-11,19-23H,1-5,8-9,12-18,28H2/t19-,21-,22+,23?/m1/s1
InChIKeySMXDKYPJJWXFLI-MEMABINQSA-N
XLogP4.21
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one?
The IUPAC name of 3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one (CID 59450920) is 3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one.
What is the SMILES notation for 3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one?
The canonical SMILES for 3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one is N[C@@H]1CCN(c2nc3ccccc3n(C3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)C1.
What is the InChIKey of 3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one?
The InChIKey is SMXDKYPJJWXFLI-MEMABINQSA-N. The full InChI is InChI=1S/C27H39N5O/c28-19-14-15-30(18-19)26-27(33)32(25-11-7-6-10-24(25)29-26)23-16-21-12-13-22(17-23)31(21)20-8-4-2-1-3-5-9-20/h6-7,10-11,19-23H,1-5,8-9,12-18,28H2/t19-,21-,22+,23?/m1/s1.
What are the key properties of 3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one?
3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one has a molecular weight of 449.64 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-aminopyrrolidin-1-yl]-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one is sourced from PubChem (CID 59450920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).