1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol

C32H49N3O5 — CID 163134434

About 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol

1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol (PubChem CID 163134434) has the molecular formula C32H49N3O5 and a molecular weight of 555.76 g/mol. Its IUPAC name is 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol.

Molecular Properties

• Compound Name: 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
• PubChem CID: 163134434
• Molecular Formula: C32H49N3O5
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.37
• IUPAC Name: 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
• SMILES: CCCCCCCC(O)CC(O)CCc1ccc(O)c(OC(CO)CC(Cc2ccc[nH]2)C2=CCNC(N)=C2)c1
• InChI: InChI=1S/C32H49N3O5/c1-2-3-4-5-6-9-27(37)21-28(38)12-10-23-11-13-30(39)31(17-23)40-29(22-36)19-25(18-26-8-7-15-34-26)24-14-16-35-32(33)20-24/h7-8,11,13-15,17,20,25,27-29,34-39H,2-6,9-10,12,16,18-19,21-22,33H2,1H3
• InChIKey: HJXAUQZJLLLABJ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 143.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?

The IUPAC name of 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol (CID 163134434) is 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol.

What is the SMILES notation for 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?

The canonical SMILES for 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol is CCCCCCCC(O)CC(O)CCc1ccc(O)c(OC(CO)CC(Cc2ccc[nH]2)C2=CCNC(N)=C2)c1.

What is the InChIKey of 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?

The InChIKey is HJXAUQZJLLLABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O5/c1-2-3-4-5-6-9-27(37)21-28(38)12-10-23-11-13-30(39)31(17-23)40-29(22-36)19-25(18-26-8-7-15-34-26)24-14-16-35-32(33)20-24/h7-8,11,13-15,17,20,25,27-29,34-39H,2-6,9-10,12,16,18-19,21-22,33H2,1H3.

What are the key properties of 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?

1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol has a molecular weight of 555.76 g/mol, XLogP of 4.44, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol is sourced from PubChem (CID 163134434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).