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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,5R)-3-[8-(2H-azirin-2-yl)-7-fluoroquinolin-5-yl]-5-methylpiperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 134242538
1-[(3R,5R)-3-[8-(aminomethyl)quinolin-5-yl]-5-methylpiperidin-1-yl]-2-cyclopropylethanone
CID 155462113
2-[(3R,5S)-3-(8-methanimidoylquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide
CID 134242529
5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
CID 134229159
5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
CID 134229304
2-(1-methylpiperidin-4-yl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 95969531
2-[(3R,5R)-3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 155461968
(3R,5R)-3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidine-1-carboxamide
CID 155462055
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] quinoxaline-5-carboxylate
CID 23831601
2-cyclopropyl-1-[(3R)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]ethanone
CID 125005497
2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde
CID 134249531
2-[(3S,5S)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde
CID 134249276

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).