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-cyclopentylurea

C25H35N3O5 — CID 54646023

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-cyclopentylurea

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-cyclopentylurea (PubChem CID 54646023) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 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-cyclopentylurea.

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-cyclopentylurea
• PubChem CID: 54646023
• Molecular Formula: C25H35N3O5
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.26
• 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-cyclopentylurea
• SMILES: O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)NC1CCCC1
• InChI: InChI=1S/C25H35N3O5/c29-15-22-24-20(13-18(32-22)14-23(30)28-10-4-1-5-11-28)19-12-17(8-9-21(19)33-24)27-25(31)26-16-6-2-3-7-16/h8-9,12,16,18,20,22,24,29H,1-7,10-11,13-15H2,(H2,26,27,31)/t18-,20-,22-,24+/m0/s1
• InChIKey: GFIPGJIGSRXJBU-UYLMIGBBSA-N
• XLogP: 3.15
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	3.15
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-cyclopentylurea?

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-cyclopentylurea (CID 54646023) 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-cyclopentylurea.

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-cyclopentylurea?

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-cyclopentylurea is O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)NC1CCCC1.

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-cyclopentylurea?

The InChIKey is GFIPGJIGSRXJBU-UYLMIGBBSA-N. The full InChI is InChI=1S/C25H35N3O5/c29-15-22-24-20(13-18(32-22)14-23(30)28-10-4-1-5-11-28)19-12-17(8-9-21(19)33-24)27-25(31)26-16-6-2-3-7-16/h8-9,12,16,18,20,22,24,29H,1-7,10-11,13-15H2,(H2,26,27,31)/t18-,20-,22-,24+/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-cyclopentylurea?

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-cyclopentylurea has a molecular weight of 457.57 g/mol, XLogP of 3.15, 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-cyclopentylurea is sourced from PubChem (CID 54646023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).