1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione

C37H50N3O5- — CID 162876867

About 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione

1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione (PubChem CID 162876867) has the molecular formula C37H50N3O5- and a molecular weight of 616.82 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]-11-cyclohexylundecane-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]-11-cyclohexylundecane-3,5-dione
• PubChem CID: 162876867
• Molecular Formula: C37H50N3O5-
• Molecular Weight: 616.82 g/mol
• Exact Mass: 616.38
• IUPAC Name: 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione
• SMILES: COc1cc(CCC(=O)CC(=O)CCCCCCC2CCCCC2)cc(C(c2ccnc(N)c2)C(CO)Cc2ccc[n-]2)c1O
• InChI: InChI=1S/C37H50N3O5/c1-45-34-21-27(15-16-32(43)24-31(42)14-8-3-2-5-10-26-11-6-4-7-12-26)20-33(37(34)44)36(28-17-19-40-35(38)23-28)29(25-41)22-30-13-9-18-39-30/h9,13,17-21,23,26,29,36,41,44H,2-8,10-12,14-16,22,24-25H2,1H3,(H2,38,40)/q-1
• InChIKey: QAAYQYGDFODCSC-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.82
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-11-cyclohexylundecane-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]-11-cyclohexylundecane-3,5-dione (CID 162876867) is 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-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]-11-cyclohexylundecane-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]-11-cyclohexylundecane-3,5-dione is COc1cc(CCC(=O)CC(=O)CCCCCCC2CCCCC2)cc(C(c2ccnc(N)c2)C(CO)Cc2ccc[n-]2)c1O.

What is the InChIKey of 1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione?

The InChIKey is QAAYQYGDFODCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N3O5/c1-45-34-21-27(15-16-32(43)24-31(42)14-8-3-2-5-10-26-11-6-4-7-12-26)20-33(37(34)44)36(28-17-19-40-35(38)23-28)29(25-41)22-30-13-9-18-39-30/h9,13,17-21,23,26,29,36,41,44H,2-8,10-12,14-16,22,24-25H2,1H3,(H2,38,40)/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]-11-cyclohexylundecane-3,5-dione?

1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione has a molecular weight of 616.82 g/mol, XLogP of 6.70, 19 rotatable bonds, 3 hydrogen bond donors, and 7 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]-11-cyclohexylundecane-3,5-dione is sourced from PubChem (CID 162876867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).