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

C24H30N2O4 — CID 54646406

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

2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 54646406) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide
• PubChem CID: 54646406
• Molecular Formula: C24H30N2O4
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.22
• IUPAC Name: 2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide
• SMILES: C[C@@H](NC(=O)C[C@@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-15(16-7-5-4-6-8-16)25-23(28)13-18-12-20-19-11-17(26(2)3)9-10-21(19)30-24(20)22(14-27)29-18/h4-11,15,18,20,22,24,27H,12-14H2,1-3H3,(H,25,28)/t15-,18+,20+,22-,24-/m1/s1
• InChIKey: LSNSUZUVRXFZLV-MOXAOEEZSA-N
• XLogP: 3.01
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 54646406) is 2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide.

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

The canonical SMILES for 2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)C[C@@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1.

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

The InChIKey is LSNSUZUVRXFZLV-MOXAOEEZSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-15(16-7-5-4-6-8-16)25-23(28)13-18-12-20-19-11-17(26(2)3)9-10-21(19)30-24(20)22(14-27)29-18/h4-11,15,18,20,22,24,27H,12-14H2,1-3H3,(H,25,28)/t15-,18+,20+,22-,24-/m1/s1.

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

2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 410.51 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 54646406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).