(3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one

C19H20N4O2 — CID 11895214

IUPAC(3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
SMILESCCN1c2ccccc2N[C@H]2[C@@H]1[C@H](C(C)=O)C(=O)N2c1ccccn1
InChIInChI=1S/C19H20N4O2/c1-3-22-14-9-5-4-8-13(14)21-18-17(22)16(12(2)24)19(25)23(18)15-10-6-7-11-20-15/h4-11,16-18,21H,3H2,1-2H3/t16-,17-,18+/m0/s1
InChIKeyZXYDVLNHBHKDJI-OKZBNKHCSA-N
MW336.39 g/mol
LogP2.28
Rot. Bonds3

About (3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one

(3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one (PubChem CID 11895214) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one.

Molecular Properties

Compound Name(3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
PubChem CID11895214
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name(3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
SMILESCCN1c2ccccc2N[C@H]2[C@@H]1[C@H](C(C)=O)C(=O)N2c1ccccn1
InChIInChI=1S/C19H20N4O2/c1-3-22-14-9-5-4-8-13(14)21-18-17(22)16(12(2)24)19(25)23(18)15-10-6-7-11-20-15/h4-11,16-18,21H,3H2,1-2H3/t16-,17-,18+/m0/s1
InChIKeyZXYDVLNHBHKDJI-OKZBNKHCSA-N
XLogP2.28
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 11895330
(3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 7306464
3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 4919717
6-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-2,4-dipyridin-2-yl-1,2,4,5-tetrazinan-3-one
CID 59736249
ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate
CID 82994996
9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870726
(6R)-9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117894
1-(1-pyridin-2-ylpiperidin-4-yl)ethanone
CID 63845661
(1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate
CID 134093990
1-methyl-3-pyridin-2-yl-2H-benzimidazol-2-ol
CID 155929609
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
5-(hydroxymethyl)-1-pyridin-2-ylimidazolidin-2-one
CID 70463289

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The IUPAC name of (3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one (CID 11895214) is (3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one.
What is the SMILES notation for (3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The canonical SMILES for (3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one is CCN1c2ccccc2N[C@H]2[C@@H]1[C@H](C(C)=O)C(=O)N2c1ccccn1.
What is the InChIKey of (3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
The InChIKey is ZXYDVLNHBHKDJI-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-3-22-14-9-5-4-8-13(14)21-18-17(22)16(12(2)24)19(25)23(18)15-10-6-7-11-20-15/h4-11,16-18,21H,3H2,1-2H3/t16-,17-,18+/m0/s1.
What are the key properties of (3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one?
(3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one has a molecular weight of 336.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aR)-3-acetyl-4-ethyl-1-pyridin-2-yl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one is sourced from PubChem (CID 11895214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).