5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione

C21H21Cl2N3O2 — CID 170358830

IUPAC5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione
SMILESCn1c(=O)c(=O)n(C2CCN(Cc3cccc(Cl)c3)CC2)c2c(Cl)cccc21
InChIInChI=1S/C21H21Cl2N3O2/c1-24-18-7-3-6-17(23)19(18)26(21(28)20(24)27)16-8-10-25(11-9-16)13-14-4-2-5-15(22)12-14/h2-7,12,16H,8-11,13H2,1H3
InChIKeyBDRYEMKXWDOJQU-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.84
Rot. Bonds3

About 5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione

5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione (PubChem CID 170358830) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione.

Molecular Properties

Compound Name5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione
PubChem CID170358830
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione
SMILESCn1c(=O)c(=O)n(C2CCN(Cc3cccc(Cl)c3)CC2)c2c(Cl)cccc21
InChIInChI=1S/C21H21Cl2N3O2/c1-24-18-7-3-6-17(23)19(18)26(21(28)20(24)27)16-8-10-25(11-9-16)13-14-4-2-5-15(22)12-14/h2-7,12,16H,8-11,13H2,1H3
InChIKeyBDRYEMKXWDOJQU-UHFFFAOYSA-N
XLogP3.84
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[1-[(3-methylphenyl)methyl]piperidin-4-yl]quinoxaline-2,3-dione
CID 170417729
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 12641838
4-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 63387553
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
4-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 106838072
1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83980928
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
[1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42216623
7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione
CID 163381764
1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione?
The IUPAC name of 5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione (CID 170358830) is 5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione.
What is the SMILES notation for 5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione?
The canonical SMILES for 5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione is Cn1c(=O)c(=O)n(C2CCN(Cc3cccc(Cl)c3)CC2)c2c(Cl)cccc21.
What is the InChIKey of 5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione?
The InChIKey is BDRYEMKXWDOJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-24-18-7-3-6-17(23)19(18)26(21(28)20(24)27)16-8-10-25(11-9-16)13-14-4-2-5-15(22)12-14/h2-7,12,16H,8-11,13H2,1H3.
What are the key properties of 5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione?
5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione has a molecular weight of 418.32 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylquinoxaline-2,3-dione is sourced from PubChem (CID 170358830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).