5-[2-ethoxy-5-({4-[4-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)piperazine-1-carbonyl]piperazin-1-yl}sulfonyl)phenyl]-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 128102
• Molecular Formular: C43H54N12O9S2
• Molecular Mass: 947.09386
• Monoisotopic Mass: 946.35781337
• SMILES: Cn1nc(CCC)c2nc([nH]c(=O)c12)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc(OCC)c(c1)c1[nH]c(=O)c2c(n1)c(nn2C)CCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc(c(c1)c1nc2c(CCC)nn(c2c(=O)[nH]1)C)OCC)C
• InChI: InChI=1S/C43H54N12O9S2/c1-7-11-31-35-37(50(5)48-31)41(56)46-39(44-35)29-25-27(13-15-33(29)63-9-3)65(59,60)54-21-17-52(18-22-54)43(58)53-19-23-55(24-20-53)66(61,62)28-14-16-34(64-10-4)30(26-28)40-45-36-32(12-8-2)49-51(6)38(36)42(57)47-40/h13-16,25-26H,7-12,17-24H2,1-6H3,(H,44,46,56)(H,45,47,57)
• InChIKey: HJOMYDLPAYYXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-ethoxy-5-({4-[4-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)piperazine-1-carbonyl]piperazin-1-yl}sulfonyl)phenyl]-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 5-(2-ethoxy-5-{4-[4-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)piperazine-1-carbonyl]piperazin-1-ylsulfonyl}phenyl)-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: Lodenafil

Database IDs

• CAS Number: 398507-55-6
• PubChem SID: 162222416
• PubChem CID: 56596688
• Wikipedia Title: Lodenafil

CALCULATED PROPERTIES

• Acid pKa: 8.97658
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): 1.8535829
• LogD (pH = 7.4): 1.8436556
• Log P: 1.8537114
• Molar Refractivity: 272.501 cm^3
• Polarizability: 93.41265 Å^3
• Polar Surface Area: 235.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Legal Status: Unscheduled