2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline

C16H20N4 — CID 166266864

IUPAC2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline
SMILESc1ccc2nc(N3CC[C@H]4NCCC[C@H]4C3)cnc2c1
InChIInChI=1S/C16H20N4/c1-2-6-15-14(5-1)18-10-16(19-15)20-9-7-13-12(11-20)4-3-8-17-13/h1-2,5-6,10,12-13,17H,3-4,7-9,11H2/t12-,13+/m0/s1
InChIKeyBFUSXWLEBUQEND-QWHCGFSZSA-N
MW268.36 g/mol
LogP2.21
Rot. Bonds1

About 2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline

2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline (PubChem CID 166266864) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline.

Molecular Properties

Compound Name2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline
PubChem CID166266864
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline
SMILESc1ccc2nc(N3CC[C@H]4NCCC[C@H]4C3)cnc2c1
InChIInChI=1S/C16H20N4/c1-2-6-15-14(5-1)18-10-16(19-15)20-9-7-13-12(11-20)4-3-8-17-13/h1-2,5-6,10,12-13,17H,3-4,7-9,11H2/t12-,13+/m0/s1
InChIKeyBFUSXWLEBUQEND-QWHCGFSZSA-N
XLogP2.21
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline?
The IUPAC name of 2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline (CID 166266864) is 2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline.
What is the SMILES notation for 2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline?
The canonical SMILES for 2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline is c1ccc2nc(N3CC[C@H]4NCCC[C@H]4C3)cnc2c1.
What is the InChIKey of 2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline?
The InChIKey is BFUSXWLEBUQEND-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N4/c1-2-6-15-14(5-1)18-10-16(19-15)20-9-7-13-12(11-20)4-3-8-17-13/h1-2,5-6,10,12-13,17H,3-4,7-9,11H2/t12-,13+/m0/s1.
What are the key properties of 2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline?
2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline has a molecular weight of 268.36 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline is sourced from PubChem (CID 166266864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).