1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C21H38N4O2 — CID 140684647

IUPAC1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCCCC2N(CC2CCC(N3CCOCC3)NC2)C[C@@H]1C
InChIInChI=1S/C21H38N4O2/c1-16-14-24(19-5-3-4-6-20(19)25(16)17(2)26)15-18-7-8-21(22-13-18)23-9-11-27-12-10-23/h16,18-22H,3-15H2,1-2H3/t16-,18?,19?,20?,21?/m0/s1
InChIKeyCLBJBMKXZRIUDZ-DPYIETLKSA-N
MW378.56 g/mol
LogP1.51
Rot. Bonds3

About 1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684647) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684647
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCCCC2N(CC2CCC(N3CCOCC3)NC2)C[C@@H]1C
InChIInChI=1S/C21H38N4O2/c1-16-14-24(19-5-3-4-6-20(19)25(16)17(2)26)15-18-7-8-21(22-13-18)23-9-11-27-12-10-23/h16,18-22H,3-15H2,1-2H3/t16-,18?,19?,20?,21?/m0/s1
InChIKeyCLBJBMKXZRIUDZ-DPYIETLKSA-N
XLogP1.51
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684647) is 1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCCCC2N(CC2CCC(N3CCOCC3)NC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is CLBJBMKXZRIUDZ-DPYIETLKSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-16-14-24(19-5-3-4-6-20(19)25(16)17(2)26)15-18-7-8-21(22-13-18)23-9-11-27-12-10-23/h16,18-22H,3-15H2,1-2H3/t16-,18?,19?,20?,21?/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 378.56 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-4-[(6-morpholin-4-ylpiperidin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).