(2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

C24H25ClN4O5 — CID 27105766

IUPAC(2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESO=C(C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H25ClN4O5/c25-14-5-7-15(8-6-14)27-24(32)29-18-4-2-1-3-17(18)28-23(31)19(29)12-22(30)26-16-9-10-20-21(11-16)34-13-33-20/h5-11,17-19H,1-4,12-13H2,(H,26,30)(H,27,32)(H,28,31)/t17-,18-,19-/m0/s1
InChIKeyVXNZSQOJPTWNOM-FHWLQOOXSA-N
MW484.94 g/mol
LogP3.74
Rot. Bonds4

About (2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

(2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (PubChem CID 27105766) has the molecular formula C24H25ClN4O5 and a molecular weight of 484.94 g/mol. Its IUPAC name is (2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name(2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
PubChem CID27105766
Molecular FormulaC24H25ClN4O5
Molecular Weight484.94 g/mol
Exact Mass484.15
IUPAC Name(2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESO=C(C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H25ClN4O5/c25-14-5-7-15(8-6-14)27-24(32)29-18-4-2-1-3-17(18)28-23(31)19(29)12-22(30)26-16-9-10-20-21(11-16)34-13-33-20/h5-11,17-19H,1-4,12-13H2,(H,26,30)(H,27,32)(H,28,31)/t17-,18-,19-/m0/s1
InChIKeyVXNZSQOJPTWNOM-FHWLQOOXSA-N
XLogP3.74
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide with MolForge

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Related Compounds

2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide
CID 41327047
(2R,4aR,8aR)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 124832535
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
CID 11898654
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 11883474
2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide
CID 51707587
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide
CID 50945546
(2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 7368982
N-(1,3-benzodioxol-5-yl)-2-(oxan-2-yl)acetamide
CID 110426347
N-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)acetamide
CID 9265362
dimethyl 5-[[2-[(2R,4aS,8aS)-1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124678212
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)sulfonylamino]acetamide
CID 1210774

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The IUPAC name of (2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (CID 27105766) is (2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.
What is the SMILES notation for (2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The canonical SMILES for (2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is O=C(C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The InChIKey is VXNZSQOJPTWNOM-FHWLQOOXSA-N. The full InChI is InChI=1S/C24H25ClN4O5/c25-14-5-7-15(8-6-14)27-24(32)29-18-4-2-1-3-17(18)28-23(31)19(29)12-22(30)26-16-9-10-20-21(11-16)34-13-33-20/h5-11,17-19H,1-4,12-13H2,(H,26,30)(H,27,32)(H,28,31)/t17-,18-,19-/m0/s1.
What are the key properties of (2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
(2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide has a molecular weight of 484.94 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is sourced from PubChem (CID 27105766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).