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

C21H28N2O5 — CID 54648453

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

N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide (PubChem CID 54648453) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
• PubChem CID: 54648453
• Molecular Formula: C21H28N2O5
• Molecular Weight: 388.46 g/mol
• Exact Mass: 388.20
• IUPAC Name: N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
• SMILES: CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1
• InChI: InChI=1S/C21H28N2O5/c1-23(2)19(25)10-14-9-16-15-8-13(22-21(26)12-4-3-5-12)6-7-17(15)28-20(16)18(11-24)27-14/h6-8,12,14,16,18,20,24H,3-5,9-11H2,1-2H3,(H,22,26)/t14-,16-,18+,20+/m1/s1
• InChIKey: JNBAXSGUIRLPCV-BIJSTVTOSA-N
• XLogP: 1.90
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.46
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide (CID 54648453) is N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide.

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

The canonical SMILES for N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide is CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1.

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

The InChIKey is JNBAXSGUIRLPCV-BIJSTVTOSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-23(2)19(25)10-14-9-16-15-8-13(22-21(26)12-4-3-5-12)6-7-17(15)28-20(16)18(11-24)27-14/h6-8,12,14,16,18,20,24H,3-5,9-11H2,1-2H3,(H,22,26)/t14-,16-,18+,20+/m1/s1.

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

N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide has a molecular weight of 388.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54648453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).