ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate

C19H24ClN3O4 — CID 2967125

IUPACethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NC2CCCCC2N1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O4/c1-2-27-17(24)11-16-18(25)22-14-5-3-4-6-15(14)23(16)19(26)21-13-9-7-12(20)8-10-13/h7-10,14-16H,2-6,11H2,1H3,(H,21,26)(H,22,25)
InChIKeyKPQPVPCXNWMUJO-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.94
Rot. Bonds4

About ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate

ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (PubChem CID 2967125) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
PubChem CID2967125
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Nameethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NC2CCCCC2N1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O4/c1-2-27-17(24)11-16-18(25)22-14-5-3-4-6-15(14)23(16)19(26)21-13-9-7-12(20)8-10-13/h7-10,14-16H,2-6,11H2,1H3,(H,21,26)(H,22,25)
InChIKeyKPQPVPCXNWMUJO-UHFFFAOYSA-N
XLogP2.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (CID 2967125) is ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is CCOC(=O)CC1C(=O)NC2CCCCC2N1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The InChIKey is KPQPVPCXNWMUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-2-27-17(24)11-16-18(25)22-14-5-3-4-6-15(14)23(16)19(26)21-13-9-7-12(20)8-10-13/h7-10,14-16H,2-6,11H2,1H3,(H,21,26)(H,22,25).
What are the key properties of ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate has a molecular weight of 393.87 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-chlorophenyl)carbamoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is sourced from PubChem (CID 2967125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).