N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide

C27H39N3O6 — CID 54645813

About N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide

N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide (PubChem CID 54645813) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
• PubChem CID: 54645813
• Molecular Formula: C27H39N3O6
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
• SMILES: O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1
• InChI: InChI=1S/C27H39N3O6/c31-17-24-26-22(15-20(35-24)16-25(32)28-8-11-30-9-2-1-3-10-30)21-14-19(4-5-23(21)36-26)29-27(33)18-6-12-34-13-7-18/h4-5,14,18,20,22,24,26,31H,1-3,6-13,15-17H2,(H,28,32)(H,29,33)/t20-,22-,24-,26+/m1/s1
• InChIKey: XIMMKRXXDKAOMK-DFICYWPVSA-N
• XLogP: 2.04
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide (CID 54645813) is N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide.

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

The canonical SMILES for N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide is O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1.

What is the InChIKey of N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide?

The InChIKey is XIMMKRXXDKAOMK-DFICYWPVSA-N. The full InChI is InChI=1S/C27H39N3O6/c31-17-24-26-22(15-20(35-24)16-25(32)28-8-11-30-9-2-1-3-10-30)21-14-19(4-5-23(21)36-26)29-27(33)18-6-12-34-13-7-18/h4-5,14,18,20,22,24,26,31H,1-3,6-13,15-17H2,(H,28,32)(H,29,33)/t20-,22-,24-,26+/m1/s1.

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

N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide is sourced from PubChem (CID 54645813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).