2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C26H31N3O7 — CID 46903357

About 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 46903357) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• PubChem CID: 46903357
• Molecular Formula: C26H31N3O7
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.22
• IUPAC Name: 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• SMILES: CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@H](CO)[C@H]1O2
• InChI: InChI=1S/C26H31N3O7/c1-29(2)12-25(32)28-16-4-6-20-18(8-16)19-9-17(35-23(13-30)26(19)36-20)10-24(31)27-11-15-3-5-21-22(7-15)34-14-33-21/h3-8,17,19,23,26,30H,9-14H2,1-2H3,(H,27,31)(H,28,32)/t17-,19-,23-,26+/m1/s1
• InChIKey: WTUFVLVPXRCGPW-XIQVDPCESA-N
• XLogP: 1.62
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The IUPAC name of 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 46903357) is 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

What is the SMILES notation for 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The canonical SMILES for 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@H](CO)[C@H]1O2.

What is the InChIKey of 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The InChIKey is WTUFVLVPXRCGPW-XIQVDPCESA-N. The full InChI is InChI=1S/C26H31N3O7/c1-29(2)12-25(32)28-16-4-6-20-18(8-16)19-9-17(35-23(13-30)26(19)36-20)10-24(31)27-11-15-3-5-21-22(7-15)34-14-33-21/h3-8,17,19,23,26,30H,9-14H2,1-2H3,(H,27,31)(H,28,32)/t17-,19-,23-,26+/m1/s1.

What are the key properties of 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 497.55 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 46903357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).