1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione

C34H46N3O6- — CID 162793476

About 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione

1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione (PubChem CID 162793476) has the molecular formula C34H46N3O6- and a molecular weight of 592.76 g/mol. Its IUPAC name is 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione.

Molecular Properties

• Compound Name: 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione
• PubChem CID: 162793476
• Molecular Formula: C34H46N3O6-
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.34
• IUPAC Name: 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione
• SMILES: COc1cc(CCC(=O)CC(=O)CCCCCCCCCO)cc([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc[n-]2)c1O
• InChI: InChI=1S/C34H46N3O6/c1-43-31-19-24(12-13-29(41)22-28(40)11-7-5-3-2-4-6-8-17-38)18-30(34(31)42)33(25-14-16-37-32(35)21-25)26(23-39)20-27-10-9-15-36-27/h9-10,14-16,18-19,21,26,33,38-39,42H,2-8,11-13,17,20,22-23H2,1H3,(H2,35,37)/q-1/t26-,33-/m0/s1
• InChIKey: HOPONRWKIMUZDJ-UBOZLPQGSA-N
• XLogP: 4.89
• TPSA: 157.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	4.89
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-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione?

The IUPAC name of 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione (CID 162793476) is 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione.

What is the SMILES notation for 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione?

The canonical SMILES for 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione is COc1cc(CCC(=O)CC(=O)CCCCCCCCCO)cc([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc[n-]2)c1O.

What is the InChIKey of 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione?

The InChIKey is HOPONRWKIMUZDJ-UBOZLPQGSA-N. The full InChI is InChI=1S/C34H46N3O6/c1-43-31-19-24(12-13-29(41)22-28(40)11-7-5-3-2-4-6-8-17-38)18-30(34(31)42)33(25-14-16-37-32(35)21-25)26(23-39)20-27-10-9-15-36-27/h9-10,14-16,18-19,21,26,33,38-39,42H,2-8,11-13,17,20,22-23H2,1H3,(H2,35,37)/q-1/t26-,33-/m0/s1.

What are the key properties of 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione?

1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione has a molecular weight of 592.76 g/mol, XLogP of 4.89, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione is sourced from PubChem (CID 162793476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).