(3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline

C20H23N3O — CID 12704730

IUPAC(3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline
SMILESCCOC1=N[C@@H]2Nc3ccccc3N(CC)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C20H23N3O/c1-3-23-16-13-9-8-12-15(16)21-19-18(23)17(20(22-19)24-4-2)14-10-6-5-7-11-14/h5-13,17-19,21H,3-4H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyBRXLCVAVCONCQE-QRVBRYPASA-N
MW321.42 g/mol
LogP3.87
Rot. Bonds3

About (3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline

(3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline (PubChem CID 12704730) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline.

Molecular Properties

Compound Name(3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline
PubChem CID12704730
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline
SMILESCCOC1=N[C@@H]2Nc3ccccc3N(CC)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C20H23N3O/c1-3-23-16-13-9-8-12-15(16)21-19-18(23)17(20(22-19)24-4-2)14-10-6-5-7-11-14/h5-13,17-19,21H,3-4H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyBRXLCVAVCONCQE-QRVBRYPASA-N
XLogP3.87
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,3aR,9aS)-2-ethoxy-4-methyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline
CID 12704727
N,N,4-triethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-amine
CID 583025
3-ethoxy-4-methyl-1-phenyl-1,4-dihydroisoquinoline
CID 10890781
3-ethyl-2-(2-iodophenyl)-1,2-dihydrobenzimidazole
CID 71012765
(3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 11895330
(3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 11895214
3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one
CID 102088123
1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid
CID 70170471
3-benzyl-2-(3-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779605
2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 110535378
(2S)-3-benzyl-1,2-dihydrobenzimidazol-2-ol
CID 95654617
(4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
CID 40547185

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline?
The IUPAC name of (3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline (CID 12704730) is (3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline.
What is the SMILES notation for (3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline?
The canonical SMILES for (3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline is CCOC1=N[C@@H]2Nc3ccccc3N(CC)[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline?
The InChIKey is BRXLCVAVCONCQE-QRVBRYPASA-N. The full InChI is InChI=1S/C20H23N3O/c1-3-23-16-13-9-8-12-15(16)21-19-18(23)17(20(22-19)24-4-2)14-10-6-5-7-11-14/h5-13,17-19,21H,3-4H2,1-2H3/t17-,18-,19+/m1/s1.
What are the key properties of (3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline?
(3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline has a molecular weight of 321.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9aS)-2-ethoxy-4-ethyl-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline is sourced from PubChem (CID 12704730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).