6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide

C35H50N4O5 — CID 3536105

About 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide

6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 3536105) has the molecular formula C35H50N4O5 and a molecular weight of 606.81 g/mol. Its IUPAC name is 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 3536105
• Molecular Formula: C35H50N4O5
• Molecular Weight: 606.81 g/mol
• Exact Mass: 606.38
• IUPAC Name: 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CN3CCCC3CN3CCCC3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C35H50N4O5/c1-26(41)36-17-4-2-3-12-34(42)37-30-10-7-9-29(21-30)35-43-32(22-33(44-35)28-15-13-27(25-40)14-16-28)24-39-20-8-11-31(39)23-38-18-5-6-19-38/h7,9-10,13-16,21,31-33,35,40H,2-6,8,11-12,17-20,22-25H2,1H3,(H,36,41)(H,37,42)
• InChIKey: LNCXGTKVSSGFOV-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.81
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
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 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The IUPAC name of 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide (CID 3536105) is 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide is CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CN3CCCC3CN3CCCC3)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The InChIKey is LNCXGTKVSSGFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O5/c1-26(41)36-17-4-2-3-12-34(42)37-30-10-7-9-29(21-30)35-43-32(22-33(44-35)28-15-13-27(25-40)14-16-28)24-39-20-8-11-31(39)23-38-18-5-6-19-38/h7,9-10,13-16,21,31-33,35,40H,2-6,8,11-12,17-20,22-25H2,1H3,(H,36,41)(H,37,42).

What are the key properties of 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 606.81 g/mol, XLogP of 4.92, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 3536105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).