5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one

C31H40N2O8 — CID 162794809

About 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one

5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one (PubChem CID 162794809) has the molecular formula C31H40N2O8 and a molecular weight of 568.67 g/mol. Its IUPAC name is 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one.

Molecular Properties

• Compound Name: 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one
• PubChem CID: 162794809
• Molecular Formula: C31H40N2O8
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.28
• IUPAC Name: 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one
• SMILES: COCCCC(c1ccnc(N)c1)C(C(=O)CCc1cc(O)c(O)c(OC)c1)C(O)CCc1ccc(O)c(OC)c1
• InChI: InChI=1S/C31H40N2O8/c1-39-14-4-5-22(21-12-13-33-29(32)18-21)30(24(35)10-7-19-6-9-23(34)27(16-19)40-2)25(36)11-8-20-15-26(37)31(38)28(17-20)41-3/h6,9,12-13,15-18,22,24,30,34-35,37-38H,4-5,7-8,10-11,14H2,1-3H3,(H2,32,33)
• InChIKey: KXIBPCLDOPOJBE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 164.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one?

The IUPAC name of 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one (CID 162794809) is 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one.

What is the SMILES notation for 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one?

The canonical SMILES for 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one is COCCCC(c1ccnc(N)c1)C(C(=O)CCc1cc(O)c(O)c(OC)c1)C(O)CCc1ccc(O)c(OC)c1.

What is the InChIKey of 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one?

The InChIKey is KXIBPCLDOPOJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O8/c1-39-14-4-5-22(21-12-13-33-29(32)18-21)30(24(35)10-7-19-6-9-23(34)27(16-19)40-2)25(36)11-8-20-15-26(37)31(38)28(17-20)41-3/h6,9,12-13,15-18,22,24,30,34-35,37-38H,4-5,7-8,10-11,14H2,1-3H3,(H2,32,33).

What are the key properties of 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one?

5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one has a molecular weight of 568.67 g/mol, XLogP of 4.12, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one is sourced from PubChem (CID 162794809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).