methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C22H39N3O3 — CID 144846803

IUPACmethyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESC=C(OC1CCC1)N1CC(C)N(C(=O)OC)C2CCC(C(CC)CNC)CC21
InChIInChI=1S/C22H39N3O3/c1-6-17(13-23-4)18-10-11-20-21(12-18)24(16(3)28-19-8-7-9-19)14-15(2)25(20)22(26)27-5/h15,17-21,23H,3,6-14H2,1-2,4-5H3
InChIKeyVRZKZLUTRIABEA-UHFFFAOYSA-N
MW393.57 g/mol
LogP3.58
Rot. Bonds7

About methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 144846803) has the molecular formula C22H39N3O3 and a molecular weight of 393.57 g/mol. Its IUPAC name is methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID144846803
Molecular FormulaC22H39N3O3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC Namemethyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESC=C(OC1CCC1)N1CC(C)N(C(=O)OC)C2CCC(C(CC)CNC)CC21
InChIInChI=1S/C22H39N3O3/c1-6-17(13-23-4)18-10-11-20-21(12-18)24(16(3)28-19-8-7-9-19)14-15(2)25(20)22(26)27-5/h15,17-21,23H,3,6-14H2,1-2,4-5H3
InChIKeyVRZKZLUTRIABEA-UHFFFAOYSA-N
XLogP3.58
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 144846803) is methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is C=C(OC1CCC1)N1CC(C)N(C(=O)OC)C2CCC(C(CC)CNC)CC21.
What is the InChIKey of methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is VRZKZLUTRIABEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O3/c1-6-17(13-23-4)18-10-11-20-21(12-18)24(16(3)28-19-8-7-9-19)14-15(2)25(20)22(26)27-5/h15,17-21,23H,3,6-14H2,1-2,4-5H3.
What are the key properties of methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 393.57 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 144846803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).