(2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C29H39NO7 — CID 6671625

About (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671625) has the molecular formula C29H39NO7 and a molecular weight of 513.63 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6671625
• Molecular Formula: C29H39NO7
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.27
• IUPAC Name: (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2coc3ccccc23)[C@@H]1CCOCCOCCO
• InChI: InChI=1S/C29H39NO7/c1-2-35-29-22(9-11-33-13-14-34-12-10-31)23(24-18-36-26-6-4-3-5-21(24)26)17-27(37-29)28(32)30-25-16-19-7-8-20(25)15-19/h3-6,17-20,22-23,25,29,31H,2,7-16H2,1H3,(H,30,32)/t19?,20?,22-,23+,25?,29-/m0/s1
• InChIKey: YAYPELULGZXZDV-VEANUNNPSA-N
• XLogP: 4.13
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671625) is (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2coc3ccccc23)[C@@H]1CCOCCOCCO.

What is the InChIKey of (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is YAYPELULGZXZDV-VEANUNNPSA-N. The full InChI is InChI=1S/C29H39NO7/c1-2-35-29-22(9-11-33-13-14-34-12-10-31)23(24-18-36-26-6-4-3-5-21(24)26)17-27(37-29)28(32)30-25-16-19-7-8-20(25)15-19/h3-6,17-20,22-23,25,29,31H,2,7-16H2,1H3,(H,30,32)/t19?,20?,22-,23+,25?,29-/m0/s1.

What are the key properties of (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 513.63 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).