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

C22H30N2O6 — CID 54647230

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

N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide (PubChem CID 54647230) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
• PubChem CID: 54647230
• Molecular Formula: C22H30N2O6
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.21
• IUPAC Name: N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
• SMILES: CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1
• InChI: InChI=1S/C22H30N2O6/c1-24(2)20(26)11-15-10-17-16-9-14(23-22(27)13-5-7-28-8-6-13)3-4-18(16)30-21(17)19(12-25)29-15/h3-4,9,13,15,17,19,21,25H,5-8,10-12H2,1-2H3,(H,23,27)/t15-,17-,19-,21+/m0/s1
• InChIKey: DXZPRIFIKXELJX-WRGRXTPVSA-N
• XLogP: 1.52
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide (CID 54647230) is N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide.

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

The canonical SMILES for N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide is CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1.

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

The InChIKey is DXZPRIFIKXELJX-WRGRXTPVSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-24(2)20(26)11-15-10-17-16-9-14(23-22(27)13-5-7-28-8-6-13)3-4-18(16)30-21(17)19(12-25)29-15/h3-4,9,13,15,17,19,21,25H,5-8,10-12H2,1-2H3,(H,23,27)/t15-,17-,19-,21+/m0/s1.

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

N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide is sourced from PubChem (CID 54647230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).