1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea

C26H37N3O5 — CID 46903360

About 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea

1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea (PubChem CID 46903360) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea.

Molecular Properties

• Compound Name: 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea
• PubChem CID: 46903360
• Molecular Formula: C26H37N3O5
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.27
• IUPAC Name: 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea
• SMILES: O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)NC1CCCCC1
• InChI: InChI=1S/C26H37N3O5/c30-16-23-25-21(14-19(33-23)15-24(31)29-11-5-2-6-12-29)20-13-18(9-10-22(20)34-25)28-26(32)27-17-7-3-1-4-8-17/h9-10,13,17,19,21,23,25,30H,1-8,11-12,14-16H2,(H2,27,28,32)/t19-,21-,23-,25+/m0/s1
• InChIKey: CQIBVYHVEGTDTB-YALMDMJRSA-N
• XLogP: 3.54
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea?

The IUPAC name of 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea (CID 46903360) is 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea.

What is the SMILES notation for 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea?

The canonical SMILES for 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea is O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)NC1CCCCC1.

What is the InChIKey of 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea?

The InChIKey is CQIBVYHVEGTDTB-YALMDMJRSA-N. The full InChI is InChI=1S/C26H37N3O5/c30-16-23-25-21(14-19(33-23)15-24(31)29-11-5-2-6-12-29)20-13-18(9-10-22(20)34-25)28-26(32)27-17-7-3-1-4-8-17/h9-10,13,17,19,21,23,25,30H,1-8,11-12,14-16H2,(H2,27,28,32)/t19-,21-,23-,25+/m0/s1.

What are the key properties of 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea?

1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea has a molecular weight of 471.60 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclohexylurea is sourced from PubChem (CID 46903360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).