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

C25H31N3O6 — CID 54648358

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

2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide (PubChem CID 54648358) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
• PubChem CID: 54648358
• Molecular Formula: C25H31N3O6
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.22
• IUPAC Name: 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
• SMILES: CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@H](CO)O1
• InChI: InChI=1S/C25H31N3O6/c1-3-10-26-23(30)13-18-12-20-19-11-16(6-9-21(19)34-24(20)22(14-29)33-18)28-25(31)27-15-4-7-17(32-2)8-5-15/h4-9,11,18,20,22,24,29H,3,10,12-14H2,1-2H3,(H,26,30)(H2,27,28,31)/t18-,20-,22+,24+/m1/s1
• InChIKey: HBXIWMAFECUACR-NROSNUSPSA-N
• XLogP: 3.25
• TPSA: 118.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide?

The IUPAC name of 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide (CID 54648358) is 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide.

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

The canonical SMILES for 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide is CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@H](CO)O1.

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

The InChIKey is HBXIWMAFECUACR-NROSNUSPSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-3-10-26-23(30)13-18-12-20-19-11-16(6-9-21(19)34-24(20)22(14-29)33-18)28-25(31)27-15-4-7-17(32-2)8-5-15/h4-9,11,18,20,22,24,29H,3,10,12-14H2,1-2H3,(H,26,30)(H2,27,28,31)/t18-,20-,22+,24+/m1/s1.

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

2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide has a molecular weight of 469.54 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide is sourced from PubChem (CID 54648358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).