7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

C34H47N3O6 — CID 4994396

About 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (PubChem CID 4994396) has the molecular formula C34H47N3O6 and a molecular weight of 593.76 g/mol. Its IUPAC name is 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• PubChem CID: 4994396
• Molecular Formula: C34H47N3O6
• Molecular Weight: 593.76 g/mol
• Exact Mass: 593.35
• IUPAC Name: 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• SMILES: O=C(O)CCCCCC(=O)Nc1cccc(C2OC(CN3CCCC3CN3CCCC3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C34H47N3O6/c38-24-25-13-15-26(16-14-25)31-21-30(23-37-19-7-10-29(37)22-36-17-4-5-18-36)42-34(43-31)27-8-6-9-28(20-27)35-32(39)11-2-1-3-12-33(40)41/h6,8-9,13-16,20,29-31,34,38H,1-5,7,10-12,17-19,21-24H2,(H,35,39)(H,40,41)
• InChIKey: SVKFHEVBTNGYJU-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.76
LogP ≤ 5	5.26
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 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The IUPAC name of 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (CID 4994396) is 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)Nc1cccc(C2OC(CN3CCCC3CN3CCCC3)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The InChIKey is SVKFHEVBTNGYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O6/c38-24-25-13-15-26(16-14-25)31-21-30(23-37-19-7-10-29(37)22-36-17-4-5-18-36)42-34(43-31)27-8-6-9-28(20-27)35-32(39)11-2-1-3-12-33(40)41/h6,8-9,13-16,20,29-31,34,38H,1-5,7,10-12,17-19,21-24H2,(H,35,39)(H,40,41).

What are the key properties of 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid has a molecular weight of 593.76 g/mol, XLogP of 5.26, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 4994396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).