2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide

C23H35N3O4 — CID 54646333

About 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide

2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 54646333) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide
• PubChem CID: 54646333
• Molecular Formula: C23H35N3O4
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.26
• IUPAC Name: 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide
• SMILES: CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@@H]1O2
• InChI: InChI=1S/C23H35N3O4/c1-25(2)16-6-7-20-18(12-16)19-13-17(29-21(15-27)23(19)30-20)14-22(28)24-8-11-26-9-4-3-5-10-26/h6-7,12,17,19,21,23,27H,3-5,8-11,13-15H2,1-2H3,(H,24,28)/t17-,19+,21-,23-/m1/s1
• InChIKey: HWEAQBDEOFZYHR-GUBFDYSESA-N
• XLogP: 1.74
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide?

The IUPAC name of 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide (CID 54646333) is 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide.

What is the SMILES notation for 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide?

The canonical SMILES for 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide is CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCN3CCCCC3)O[C@H](CO)[C@@H]1O2.

What is the InChIKey of 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide?

The InChIKey is HWEAQBDEOFZYHR-GUBFDYSESA-N. The full InChI is InChI=1S/C23H35N3O4/c1-25(2)16-6-7-20-18(12-16)19-13-17(29-21(15-27)23(19)30-20)14-22(28)24-8-11-26-9-4-3-5-10-26/h6-7,12,17,19,21,23,27H,3-5,8-11,13-15H2,1-2H3,(H,24,28)/t17-,19+,21-,23-/m1/s1.

What are the key properties of 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide?

2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 417.55 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 54646333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).