1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione

C34H47N3O5 — CID 162794622

About 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione

1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione (PubChem CID 162794622) has the molecular formula C34H47N3O5 and a molecular weight of 577.77 g/mol. Its IUPAC name is 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione.

Molecular Properties

• Compound Name: 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione
• PubChem CID: 162794622
• Molecular Formula: C34H47N3O5
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.35
• IUPAC Name: 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione
• SMILES: CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc(CC)[nH]2)c1
• InChI: InChI=1S/C34H47N3O5/c1-4-6-7-8-9-10-28(39)21-29(40)14-11-23-17-30(34(41)31(18-23)42-3)33(24-15-16-36-32(35)20-24)25(22-38)19-27-13-12-26(5-2)37-27/h12-13,15-18,20,25,33,37-38,41H,4-11,14,19,21-22H2,1-3H3,(H2,35,36)/t25-,33-/m0/s1
• InChIKey: QUJILRREMWWJDX-JQJBXXCASA-N
• XLogP: 6.07
• TPSA: 138.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
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-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione?

The IUPAC name of 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione (CID 162794622) is 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione.

What is the SMILES notation for 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione?

The canonical SMILES for 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione is CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc(CC)[nH]2)c1.

What is the InChIKey of 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione?

The InChIKey is QUJILRREMWWJDX-JQJBXXCASA-N. The full InChI is InChI=1S/C34H47N3O5/c1-4-6-7-8-9-10-28(39)21-29(40)14-11-23-17-30(34(41)31(18-23)42-3)33(24-15-16-36-32(35)20-24)25(22-38)19-27-13-12-26(5-2)37-27/h12-13,15-18,20,25,33,37-38,41H,4-11,14,19,21-22H2,1-3H3,(H2,35,36)/t25-,33-/m0/s1.

What are the key properties of 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione?

1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione has a molecular weight of 577.77 g/mol, XLogP of 6.07, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione is sourced from PubChem (CID 162794622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).