7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

C32H42N2O8 — CID 3580680

About 7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (PubChem CID 3580680) has the molecular formula C32H42N2O8 and a molecular weight of 582.69 g/mol. Its IUPAC name is 7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• PubChem CID: 3580680
• Molecular Formula: C32H42N2O8
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.29
• IUPAC Name: 7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• SMILES: O=C(O)CCCCCC(=O)Nc1cccc(C2OC(CN3CCC4(CC3)OCCO4)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C32H42N2O8/c35-22-23-9-11-24(12-10-23)28-20-27(21-34-15-13-32(14-16-34)39-17-18-40-32)41-31(42-28)25-5-4-6-26(19-25)33-29(36)7-2-1-3-8-30(37)38/h4-6,9-12,19,27-28,31,35H,1-3,7-8,13-18,20-22H2,(H,33,36)(H,37,38)
• InChIKey: QNVJZRXWSSWKGF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The IUPAC name of 7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (CID 3580680) is 7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)Nc1cccc(C2OC(CN3CCC4(CC3)OCCO4)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The InChIKey is QNVJZRXWSSWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O8/c35-22-23-9-11-24(12-10-23)28-20-27(21-34-15-13-32(14-16-34)39-17-18-40-32)41-31(42-28)25-5-4-6-26(19-25)33-29(36)7-2-1-3-8-30(37)38/h4-6,9-12,19,27-28,31,35H,1-3,7-8,13-18,20-22H2,(H,33,36)(H,37,38).

What are the key properties of 7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid has a molecular weight of 582.69 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 3580680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).