1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone

C23H31N5O — CID 147754805

IUPAC1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILES[H]/N=C/c1ccc([C@@H]2C[C@H](C)CN(C(=O)CC3CCN(C)CC3)C2)c2nccnc12
InChIInChI=1S/C23H31N5O/c1-16-11-19(20-4-3-18(13-24)22-23(20)26-8-7-25-22)15-28(14-16)21(29)12-17-5-9-27(2)10-6-17/h3-4,7-8,13,16-17,19,24H,5-6,9-12,14-15H2,1-2H3/b24-13+/t16-,19+/m0/s1
InChIKeyHCXBBJBHMZLYIH-IMDIYXNQSA-N
MW393.54 g/mol
LogP3.31
Rot. Bonds4

About 1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone

1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone (PubChem CID 147754805) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
PubChem CID147754805
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILES[H]/N=C/c1ccc([C@@H]2C[C@H](C)CN(C(=O)CC3CCN(C)CC3)C2)c2nccnc12
InChIInChI=1S/C23H31N5O/c1-16-11-19(20-4-3-18(13-24)22-23(20)26-8-7-25-22)15-28(14-16)21(29)12-17-5-9-27(2)10-6-17/h3-4,7-8,13,16-17,19,24H,5-6,9-12,14-15H2,1-2H3/b24-13+/t16-,19+/m0/s1
InChIKeyHCXBBJBHMZLYIH-IMDIYXNQSA-N
XLogP3.31
TPSA73.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone (CID 147754805) is 1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone is [H]/N=C/c1ccc([C@@H]2C[C@H](C)CN(C(=O)CC3CCN(C)CC3)C2)c2nccnc12.
What is the InChIKey of 1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is HCXBBJBHMZLYIH-IMDIYXNQSA-N. The full InChI is InChI=1S/C23H31N5O/c1-16-11-19(20-4-3-18(13-24)22-23(20)26-8-7-25-22)15-28(14-16)21(29)12-17-5-9-27(2)10-6-17/h3-4,7-8,13,16-17,19,24H,5-6,9-12,14-15H2,1-2H3/b24-13+/t16-,19+/m0/s1.
What are the key properties of 1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 393.54 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3-(8-methanimidoylquinoxalin-5-yl)-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 147754805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).