4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C32H42N2O7 — CID 162794807

About 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 162794807) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 g/mol. Its IUPAC name is 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

• Compound Name: 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
• PubChem CID: 162794807
• Molecular Formula: C32H42N2O7
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.30
• IUPAC Name: 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
• SMILES: COc1cc(CCC(O)C(Cc2ccnc(N)c2)C(=O)CCc2cc(O)c(O)c(OCCCC(C)C)c2)ccc1O
• InChI: InChI=1S/C32H42N2O7/c1-20(2)5-4-14-41-30-18-22(16-28(38)32(30)39)8-10-26(36)24(15-23-12-13-34-31(33)19-23)25(35)9-6-21-7-11-27(37)29(17-21)40-3/h7,11-13,16-20,24-25,35,37-39H,4-6,8-10,14-15H2,1-3H3,(H2,33,34)
• InChIKey: PDEIBUCIVUPQEQ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 155.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The IUPAC name of 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 162794807) is 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

What is the SMILES notation for 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The canonical SMILES for 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CCC(O)C(Cc2ccnc(N)c2)C(=O)CCc2cc(O)c(O)c(OCCCC(C)C)c2)ccc1O.

What is the InChIKey of 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The InChIKey is PDEIBUCIVUPQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O7/c1-20(2)5-4-14-41-30-18-22(16-28(38)32(30)39)8-10-26(36)24(15-23-12-13-34-31(33)19-23)25(35)9-6-21-7-11-27(37)29(17-21)40-3/h7,11-13,16-20,24-25,35,37-39H,4-6,8-10,14-15H2,1-3H3,(H2,33,34).

What are the key properties of 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 566.70 g/mol, XLogP of 4.96, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 162794807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).