1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione

C32H42N3O6- — CID 163025743

About 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione

1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione (PubChem CID 163025743) has the molecular formula C32H42N3O6- and a molecular weight of 564.70 g/mol. Its IUPAC name is 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione.

Molecular Properties

• Compound Name: 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione
• PubChem CID: 163025743
• Molecular Formula: C32H42N3O6-
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.31
• IUPAC Name: 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione
• SMILES: CCCCCCCC(=O)C(O)C(=O)CCc1cc(OC)c(O)c(C(c2ccnc(N)c2)C(CO)Cc2ccc[n-]2)c1
• InChI: InChI=1S/C32H42N3O6/c1-3-4-5-6-7-10-26(37)32(40)27(38)12-11-21-16-25(31(39)28(17-21)41-2)30(22-13-15-35-29(33)19-22)23(20-36)18-24-9-8-14-34-24/h8-9,13-17,19,23,30,32,36,39-40H,3-7,10-12,18,20H2,1-2H3,(H2,33,35)/q-1
• InChIKey: VBWJBOZYDHEFMT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 157.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione?

The IUPAC name of 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione (CID 163025743) is 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione.

What is the SMILES notation for 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione?

The canonical SMILES for 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione is CCCCCCCC(=O)C(O)C(=O)CCc1cc(OC)c(O)c(C(c2ccnc(N)c2)C(CO)Cc2ccc[n-]2)c1.

What is the InChIKey of 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione?

The InChIKey is VBWJBOZYDHEFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N3O6/c1-3-4-5-6-7-10-26(37)32(40)27(38)12-11-21-16-25(31(39)28(17-21)41-2)30(22-13-15-35-29(33)19-22)23(20-36)18-24-9-8-14-34-24/h8-9,13-17,19,23,30,32,36,39-40H,3-7,10-12,18,20H2,1-2H3,(H2,33,35)/q-1.

What are the key properties of 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione?

1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione has a molecular weight of 564.70 g/mol, XLogP of 4.11, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione is sourced from PubChem (CID 163025743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).