N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C41H42N2O7 — CID 6680844

About N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 6680844) has the molecular formula C41H42N2O7 and a molecular weight of 674.79 g/mol. Its IUPAC name is N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 6680844
• Molecular Formula: C41H42N2O7
• Molecular Weight: 674.79 g/mol
• Exact Mass: 674.30
• IUPAC Name: N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: O=C(NCc1ccc(C2O[C@H](CN3CCCCCCC3)C(c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C41H42N2O7/c44-26-28-13-15-30(16-14-28)37-36(29-9-5-4-6-10-29)35(25-43-21-7-2-1-3-8-22-43)48-41(49-37)31-17-11-27(12-18-31)24-42-38(45)32-19-20-33-34(23-32)40(47)50-39(33)46/h4-6,9-20,23,35-37,41,44H,1-3,7-8,21-22,24-26H2,(H,42,45)/t35-,36?,37+,41?/m1/s1
• InChIKey: GCQTURPZJSHVCV-WMEJHSNSSA-N
• XLogP: 6.62
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The IUPAC name of N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 6680844) is N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

What is the SMILES notation for N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The canonical SMILES for N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(NCc1ccc(C2O[C@H](CN3CCCCCCC3)C(c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The InChIKey is GCQTURPZJSHVCV-WMEJHSNSSA-N. The full InChI is InChI=1S/C41H42N2O7/c44-26-28-13-15-30(16-14-28)37-36(29-9-5-4-6-10-29)35(25-43-21-7-2-1-3-8-22-43)48-41(49-37)31-17-11-27(12-18-31)24-42-38(45)32-19-20-33-34(23-32)40(47)50-39(33)46/h4-6,9-20,23,35-37,41,44H,1-3,7-8,21-22,24-26H2,(H,42,45)/t35-,36?,37+,41?/m1/s1.

What are the key properties of N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 674.79 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 6680844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).