6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione

C21H21N3O3 — CID 70723396

IUPAC6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1ccccc1C1CCCN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1
InChIInChI=1S/C21H21N3O3/c1-13-5-2-3-7-16(13)15-6-4-10-24(12-15)21(27)14-8-9-17-18(11-14)23-20(26)19(25)22-17/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyITHADBHEFZACMS-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.54
Rot. Bonds2

About 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione

6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 70723396) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID70723396
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1ccccc1C1CCCN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1
InChIInChI=1S/C21H21N3O3/c1-13-5-2-3-7-16(13)15-6-4-10-24(12-15)21(27)14-8-9-17-18(11-14)23-20(26)19(25)22-17/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyITHADBHEFZACMS-UHFFFAOYSA-N
XLogP2.54
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70763427
6-[(3S)-3-ethylpiperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 34467098
6-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99947738
[(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
CID 25384156
6-(2,6-dimethylmorpholine-4-carbonyl)-1,4-dihydroquinoxaline-2,3-dione
CID 23474515
6-[(3R)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99974461
[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 125167211
(3,4-dimethylphenyl)-[3-(1H-indol-2-yl)piperidin-1-yl]methanone
CID 113088558
[3-(5-amino-3-pyridinyl)phenyl]-[3-(2-methylphenyl)piperidin-1-yl]methanone
CID 119073506
[3-(5-amino-3-pyridinyl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 126451314
6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 56871206
6-[3-(3,3-dimethylbutyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 154847156

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione (CID 70723396) is 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione is Cc1ccccc1C1CCCN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1.
What is the InChIKey of 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is ITHADBHEFZACMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-5-2-3-7-16(13)15-6-4-10-24(12-15)21(27)14-8-9-17-18(11-14)23-20(26)19(25)22-17/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 363.42 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 70723396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).