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

C39H37ClN2O8 — CID 6679722

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

N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 6679722) has the molecular formula C39H37ClN2O8 and a molecular weight of 697.18 g/mol. Its IUPAC name is N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 6679722
• Molecular Formula: C39H37ClN2O8
• Molecular Weight: 697.18 g/mol
• Exact Mass: 696.22
• IUPAC Name: N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: O=C(NCc1ccc(C2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C39H37ClN2O8/c40-30-12-10-29(11-13-30)39(47)15-17-42(18-16-39)22-31-20-34(26-5-3-25(23-43)4-6-26)49-38(48-31)27-7-1-24(2-8-27)21-41-35(44)28-9-14-32-33(19-28)37(46)50-36(32)45/h1-14,19,31,34,38,43,47H,15-18,20-23H2,(H,41,44)/t31-,34+,38?/m0/s1
• InChIKey: ZKGXNZWUQSBQGN-HGAUMQSTSA-N
• XLogP: 5.60
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.18
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The IUPAC name of N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 6679722) is N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

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

The canonical SMILES for N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(NCc1ccc(C2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccc2c(c1)C(=O)OC2=O.

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

The InChIKey is ZKGXNZWUQSBQGN-HGAUMQSTSA-N. The full InChI is InChI=1S/C39H37ClN2O8/c40-30-12-10-29(11-13-30)39(47)15-17-42(18-16-39)22-31-20-34(26-5-3-25(23-43)4-6-26)49-38(48-31)27-7-1-24(2-8-27)21-41-35(44)28-9-14-32-33(19-28)37(46)50-36(32)45/h1-14,19,31,34,38,43,47H,15-18,20-23H2,(H,41,44)/t31-,34+,38?/m0/s1.

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

N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 697.18 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 6679722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).