N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide

C37H46ClN3O7 — CID 6679053

About N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide

N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide (PubChem CID 6679053) has the molecular formula C37H46ClN3O7 and a molecular weight of 680.24 g/mol. Its IUPAC name is N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide
• PubChem CID: 6679053
• Molecular Formula: C37H46ClN3O7
• Molecular Weight: 680.24 g/mol
• Exact Mass: 679.30
• IUPAC Name: N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide
• SMILES: O=C(CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C37H46ClN3O7/c38-31-16-14-30(15-17-31)37(45)18-20-41(21-19-37)24-32-22-33(28-10-8-27(25-42)9-11-28)48-36(47-32)29-12-6-26(7-13-29)23-39-34(43)4-2-1-3-5-35(44)40-46/h6-17,32-33,36,42,45-46H,1-5,18-25H2,(H,39,43)(H,40,44)/t32-,33+,36+/m0/s1
• InChIKey: DDXWPEPKEWHIHU-XNPVHZECSA-N
• XLogP: 5.43
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.24
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide?

The IUPAC name of N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide (CID 6679053) is N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide.

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

The canonical SMILES for N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is DDXWPEPKEWHIHU-XNPVHZECSA-N. The full InChI is InChI=1S/C37H46ClN3O7/c38-31-16-14-30(15-17-31)37(45)18-20-41(21-19-37)24-32-22-33(28-10-8-27(25-42)9-11-28)48-36(47-32)29-12-6-26(7-13-29)23-39-34(43)4-2-1-3-5-35(44)40-46/h6-17,32-33,36,42,45-46H,1-5,18-25H2,(H,39,43)(H,40,44)/t32-,33+,36+/m0/s1.

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

N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide has a molecular weight of 680.24 g/mol, XLogP of 5.43, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 6679053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).