methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate

C23H31N3O4 — CID 71278251

IUPACmethyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2CCCCCC2CC2)CN1
InChIInChI=1S/C23H31N3O4/c1-28-16-10-11-18-20(12-16)26-22(30-17-13-21(24-14-17)23(27)29-2)19(25-18)7-5-3-4-6-15-8-9-15/h10-12,15,17,21,24H,3-9,13-14H2,1-2H3/t17-,21+/m1/s1
InChIKeyUOLCFTFGJFPJOK-UTKZUKDTSA-N
MW413.52 g/mol
LogP3.43
Rot. Bonds10

About methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate

methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate (PubChem CID 71278251) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate
PubChem CID71278251
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Namemethyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2CCCCCC2CC2)CN1
InChIInChI=1S/C23H31N3O4/c1-28-16-10-11-18-20(12-16)26-22(30-17-13-21(24-14-17)23(27)29-2)19(25-18)7-5-3-4-6-15-8-9-15/h10-12,15,17,21,24H,3-9,13-14H2,1-2H3/t17-,21+/m1/s1
InChIKeyUOLCFTFGJFPJOK-UTKZUKDTSA-N
XLogP3.43
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate (CID 71278251) is methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2CCCCCC2CC2)CN1.
What is the InChIKey of methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
The InChIKey is UOLCFTFGJFPJOK-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-28-16-10-11-18-20(12-16)26-22(30-17-13-21(24-14-17)23(27)29-2)19(25-18)7-5-3-4-6-15-8-9-15/h10-12,15,17,21,24H,3-9,13-14H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[3-(5-cyclopropylpentyl)-7-methoxyquinoxalin-2-yl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 71278251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).