4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide

C23H32N4O5S — CID 55404206

IUPAC4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCCn1c(=O)c(=O)n(CC(=O)N2CCCC3CCCCC32)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H32N4O5S/c1-4-25-19-12-11-17(33(31,32)24(2)3)14-20(19)27(23(30)22(25)29)15-21(28)26-13-7-9-16-8-5-6-10-18(16)26/h11-12,14,16,18H,4-10,13,15H2,1-3H3
InChIKeyZJMXQRWWQSSMOS-UHFFFAOYSA-N
MW476.60 g/mol
LogP1.61
Rot. Bonds5

About 4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide

4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide (PubChem CID 55404206) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide.

Molecular Properties

Compound Name4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
PubChem CID55404206
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCCn1c(=O)c(=O)n(CC(=O)N2CCCC3CCCCC32)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H32N4O5S/c1-4-25-19-12-11-17(33(31,32)24(2)3)14-20(19)27(23(30)22(25)29)15-21(28)26-13-7-9-16-8-5-6-10-18(16)26/h11-12,14,16,18H,4-10,13,15H2,1-3H3
InChIKeyZJMXQRWWQSSMOS-UHFFFAOYSA-N
XLogP1.61
TPSA101.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The IUPAC name of 4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide (CID 55404206) is 4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide.
What is the SMILES notation for 4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The canonical SMILES for 4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide is CCn1c(=O)c(=O)n(CC(=O)N2CCCC3CCCCC32)c2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The InChIKey is ZJMXQRWWQSSMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-4-25-19-12-11-17(33(31,32)24(2)3)14-20(19)27(23(30)22(25)29)15-21(28)26-13-7-9-16-8-5-6-10-18(16)26/h11-12,14,16,18H,4-10,13,15H2,1-3H3.
What are the key properties of 4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide has a molecular weight of 476.60 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide is sourced from PubChem (CID 55404206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).