1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone

C22H31N5O — CID 39999948

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
SMILESCc1nc2ccccc2nc1N1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C22H31N5O/c1-16-12-17(2)14-27(13-16)21(28)15-25-8-10-26(11-9-25)22-18(3)23-19-6-4-5-7-20(19)24-22/h4-7,16-17H,8-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyICZVBDAYXBCTJU-IRXDYDNUSA-N
MW381.52 g/mol
LogP2.56
Rot. Bonds3

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone (PubChem CID 39999948) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
PubChem CID39999948
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
SMILESCc1nc2ccccc2nc1N1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C22H31N5O/c1-16-12-17(2)14-27(13-16)21(28)15-25-8-10-26(11-9-25)22-18(3)23-19-6-4-5-7-20(19)24-22/h4-7,16-17H,8-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyICZVBDAYXBCTJU-IRXDYDNUSA-N
XLogP2.56
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-(3-acetyl-2-pyridinyl)piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 95971662
1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-2-phenylethanone
CID 108763798
N-(2-fluorophenyl)-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]acetamide
CID 133417231
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)ethanone
CID 52515429
methyl 4-(3-methylquinoxalin-2-yl)piperazine-1-carboxylate
CID 108741258
N,N-diethyl-4-(3-methylquinoxalin-2-yl)piperazine-1-carboxamide
CID 108741263
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 124544976
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 127682976
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
CID 94447840
N-benzyl-2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30636513
N-benzyl-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30636504
2-[4-(4-methylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31921028

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone (CID 39999948) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone is Cc1nc2ccccc2nc1N1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is ICZVBDAYXBCTJU-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16-12-17(2)14-27(13-16)21(28)15-25-8-10-26(11-9-25)22-18(3)23-19-6-4-5-7-20(19)24-22/h4-7,16-17H,8-15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 381.52 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 39999948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).