3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one

C25H37N5O — CID 59450908

IUPAC3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
SMILESN[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C25H37N5O/c26-19-12-15-29(18-19)24-25(31)30(23-11-7-6-10-22(23)27-24)21-13-16-28(17-14-21)20-8-4-2-1-3-5-9-20/h6-7,10-11,19-21H,1-5,8-9,12-18,26H2/t19-/m0/s1
InChIKeyJBLVXSZFSLHCDT-IBGZPJMESA-N
MW423.61 g/mol
LogP3.68
Rot. Bonds3

About 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one

3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one (PubChem CID 59450908) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
PubChem CID59450908
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC Name3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
SMILESN[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C25H37N5O/c26-19-12-15-29(18-19)24-25(31)30(23-11-7-6-10-22(23)27-24)21-13-16-28(17-14-21)20-8-4-2-1-3-5-9-20/h6-7,10-11,19-21H,1-5,8-9,12-18,26H2/t19-/m0/s1
InChIKeyJBLVXSZFSLHCDT-IBGZPJMESA-N
XLogP3.68
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one?
The IUPAC name of 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one (CID 59450908) is 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one.
What is the SMILES notation for 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one?
The canonical SMILES for 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one is N[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1.
What is the InChIKey of 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one?
The InChIKey is JBLVXSZFSLHCDT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H37N5O/c26-19-12-15-29(18-19)24-25(31)30(23-11-7-6-10-22(23)27-24)21-13-16-28(17-14-21)20-8-4-2-1-3-5-9-20/h6-7,10-11,19-21H,1-5,8-9,12-18,26H2/t19-/m0/s1.
What are the key properties of 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one?
3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one has a molecular weight of 423.61 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one is sourced from PubChem (CID 59450908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).