3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

C17H23N3O — CID 45272045

IUPAC3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESO=C1Nc2cc(CN3CCCC3)ccc2N2CCCCC12
InChIInChI=1S/C17H23N3O/c21-17-16-5-1-2-10-20(16)15-7-6-13(11-14(15)18-17)12-19-8-3-4-9-19/h6-7,11,16H,1-5,8-10,12H2,(H,18,21)
InChIKeyCFSCMJAXYYFBFU-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.59
Rot. Bonds2

About 3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (PubChem CID 45272045) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
PubChem CID45272045
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESO=C1Nc2cc(CN3CCCC3)ccc2N2CCCCC12
InChIInChI=1S/C17H23N3O/c21-17-16-5-1-2-10-20(16)15-7-6-13(11-14(15)18-17)12-19-8-3-4-9-19/h6-7,11,16H,1-5,8-10,12H2,(H,18,21)
InChIKeyCFSCMJAXYYFBFU-UHFFFAOYSA-N
XLogP2.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (CID 45272045) is 3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is O=C1Nc2cc(CN3CCCC3)ccc2N2CCCCC12.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The InChIKey is CFSCMJAXYYFBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c21-17-16-5-1-2-10-20(16)15-7-6-13(11-14(15)18-17)12-19-8-3-4-9-19/h6-7,11,16H,1-5,8-10,12H2,(H,18,21).
What are the key properties of 3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one has a molecular weight of 285.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is sourced from PubChem (CID 45272045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).