(4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C19H25N5O — CID 97250138

IUPAC(4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCO[C@@H]2CN(c3nc4ccccc4nc3N3CCCC3)C[C@@H]21
InChIInChI=1S/C19H25N5O/c1-22-10-11-25-17-13-24(12-16(17)22)19-18(23-8-4-5-9-23)20-14-6-2-3-7-15(14)21-19/h2-3,6-7,16-17H,4-5,8-13H2,1H3/t16-,17+/m0/s1
InChIKeyNPMKTFYAOZWMTN-DLBZAZTESA-N
MW339.44 g/mol
LogP1.75
Rot. Bonds2

About (4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97250138) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97250138
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCO[C@@H]2CN(c3nc4ccccc4nc3N3CCCC3)C[C@@H]21
InChIInChI=1S/C19H25N5O/c1-22-10-11-25-17-13-24(12-16(17)22)19-18(23-8-4-5-9-23)20-14-6-2-3-7-15(14)21-19/h2-3,6-7,16-17H,4-5,8-13H2,1H3/t16-,17+/m0/s1
InChIKeyNPMKTFYAOZWMTN-DLBZAZTESA-N
XLogP1.75
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97250138) is (4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCO[C@@H]2CN(c3nc4ccccc4nc3N3CCCC3)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is NPMKTFYAOZWMTN-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25N5O/c1-22-10-11-25-17-13-24(12-16(17)22)19-18(23-8-4-5-9-23)20-14-6-2-3-7-15(14)21-19/h2-3,6-7,16-17H,4-5,8-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of (4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 339.44 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97250138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).