5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine

C48H63N9O3 — CID 157148458

About 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine

5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine (PubChem CID 157148458) has the molecular formula C48H63N9O3 and a molecular weight of 814.09 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine.

Molecular Properties

• Compound Name: 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine
• PubChem CID: 157148458
• Molecular Formula: C48H63N9O3
• Molecular Weight: 814.09 g/mol
• Exact Mass: 813.51
• IUPAC Name: 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine
• SMILES: CN1CCC[C@H]1c1cnc2c(c1-c1cc3ccccc3o1)CCCO2.CN1CCC[C@H]1c1cncc2c1OCCN2.Cc1ncc([C@@H]2CCCN2C)c2c1N(C)CCN2C
• InChI: InChI=1S/C21H22N2O2.C15H24N4.C12H17N3O/c1-23-10-4-8-17(23)16-13-22-21-15(7-5-11-24-21)20(16)19-12-14-6-2-3-9-18(14)25-19;1-11-14-15(19(4)9-8-18(14)3)12(10-16-11)13-6-5-7-17(13)2;1-15-5-2-3-11(15)9-7-13-8-10-12(9)16-6-4-14-10/h2-3,6,9,12-13,17H,4-5,7-8,10-11H2,1H3;10,13H,5-9H2,1-4H3;7-8,11,14H,2-6H2,1H3/t17-;13-;11-/m000/s1
• InChIKey: AKZCPCLXOFWHFY-VCHUFMCISA-N
• XLogP: 8.28
• TPSA: 98.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.09
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine?

The IUPAC name of 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine (CID 157148458) is 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine.

What is the SMILES notation for 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine?

The canonical SMILES for 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine is CN1CCC[C@H]1c1cnc2c(c1-c1cc3ccccc3o1)CCCO2.CN1CCC[C@H]1c1cncc2c1OCCN2.Cc1ncc([C@@H]2CCCN2C)c2c1N(C)CCN2C.

What is the InChIKey of 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine?

The InChIKey is AKZCPCLXOFWHFY-VCHUFMCISA-N. The full InChI is InChI=1S/C21H22N2O2.C15H24N4.C12H17N3O/c1-23-10-4-8-17(23)16-13-22-21-15(7-5-11-24-21)20(16)19-12-14-6-2-3-9-18(14)25-19;1-11-14-15(19(4)9-8-18(14)3)12(10-16-11)13-6-5-7-17(13)2;1-15-5-2-3-11(15)9-7-13-8-10-12(9)16-6-4-14-10/h2-3,6,9,12-13,17H,4-5,7-8,10-11H2,1H3;10,13H,5-9H2,1-4H3;7-8,11,14H,2-6H2,1H3/t17-;13-;11-/m000/s1.

What are the key properties of 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine?

5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine has a molecular weight of 814.09 g/mol, XLogP of 8.28, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzofuran-2-yl)-6-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine;1,4,5-trimethyl-8-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyrido[3,4-b]pyrazine is sourced from PubChem (CID 157148458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).