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

C25H34N2O5 — CID 54647410

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

N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide (PubChem CID 54647410) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide.

Molecular Properties

• Compound Name: N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
• PubChem CID: 54647410
• Molecular Formula: C25H34N2O5
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.25
• IUPAC Name: N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
• SMILES: O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCCC3)O[C@H](CO)[C@H]1O2
• InChI: InChI=1S/C25H34N2O5/c28-14-22-25-20(12-18(31-22)13-24(30)26-16-4-2-1-3-5-16)19-11-17(8-9-21(19)32-25)27-23(29)10-15-6-7-15/h8-9,11,15-16,18,20,22,25,28H,1-7,10,12-14H2,(H,26,30)(H,27,29)/t18-,20+,22+,25-/m0/s1
• InChIKey: IZLHCVQHHLSMHG-PMTIONAUSA-N
• XLogP: 3.26
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide (CID 54647410) is N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide.

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

The canonical SMILES for N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide is O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCCC3)O[C@H](CO)[C@H]1O2.

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

The InChIKey is IZLHCVQHHLSMHG-PMTIONAUSA-N. The full InChI is InChI=1S/C25H34N2O5/c28-14-22-25-20(12-18(31-22)13-24(30)26-16-4-2-1-3-5-16)19-11-17(8-9-21(19)32-25)27-23(29)10-15-6-7-15/h8-9,11,15-16,18,20,22,25,28H,1-7,10,12-14H2,(H,26,30)(H,27,29)/t18-,20+,22+,25-/m0/s1.

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

N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide has a molecular weight of 442.56 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 54647410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).