(3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

C23H25N3O3 — CID 95099373

IUPAC(3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCCCN1C(=O)[C@H]2CCC(=O)N2c2ccc(C(=O)Nc3cc(C)ccc3C)cc21
InChIInChI=1S/C23H25N3O3/c1-4-11-25-20-13-16(22(28)24-17-12-14(2)5-6-15(17)3)7-8-18(20)26-19(23(25)29)9-10-21(26)27/h5-8,12-13,19H,4,9-11H2,1-3H3,(H,24,28)/t19-/m1/s1
InChIKeyCHRLPRKWKAHDDU-LJQANCHMSA-N
MW391.47 g/mol
LogP3.81
Rot. Bonds4

About (3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

(3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (PubChem CID 95099373) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.

Molecular Properties

Compound Name(3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
PubChem CID95099373
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCCCN1C(=O)[C@H]2CCC(=O)N2c2ccc(C(=O)Nc3cc(C)ccc3C)cc21
InChIInChI=1S/C23H25N3O3/c1-4-11-25-20-13-16(22(28)24-17-12-14(2)5-6-15(17)3)7-8-18(20)26-19(23(25)29)9-10-21(26)27/h5-8,12-13,19H,4,9-11H2,1-3H3,(H,24,28)/t19-/m1/s1
InChIKeyCHRLPRKWKAHDDU-LJQANCHMSA-N
XLogP3.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 53159225
(3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione
CID 95099357
N-(2,5-dimethylphenyl)-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 53080849
N-(2,5-dimethylphenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687327
N-(2,5-dimethylphenyl)-4-(propanoylamino)benzamide
CID 17257324
N-(2,5-dimethylphenyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 27285275
N-(2,5-dimethylphenyl)-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
CID 53160417
N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46349313
N-(2,5-dimethylphenyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 36675659
N-(2,5-dimethylphenyl)-2-(4-propylpiperazin-1-yl)acetamide
CID 22196969
N-(2,5-dimethylphenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148369
N-(2,5-dimethylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 8712515

Frequently Asked Questions

What is the IUPAC name of (3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The IUPAC name of (3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (CID 95099373) is (3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.
What is the SMILES notation for (3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The canonical SMILES for (3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is CCCN1C(=O)[C@H]2CCC(=O)N2c2ccc(C(=O)Nc3cc(C)ccc3C)cc21.
What is the InChIKey of (3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The InChIKey is CHRLPRKWKAHDDU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-4-11-25-20-13-16(22(28)24-17-12-14(2)5-6-15(17)3)7-8-18(20)26-19(23(25)29)9-10-21(26)27/h5-8,12-13,19H,4,9-11H2,1-3H3,(H,24,28)/t19-/m1/s1.
What are the key properties of (3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
(3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is sourced from PubChem (CID 95099373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).