(1S,9R)-11-({6-[(4-benzylpiperazin-1-yl)methyl]-5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 226674
• Molecular Formular: C30H37N5O3
• Molecular Mass: 515.64648
• Monoisotopic Mass: 515.28964007
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C30H37N5O3/c1-31-25(20-34-17-23-14-24(19-34)26-8-5-9-29(37)35(26)18-23)15-28(36)30(38)27(31)21-33-12-10-32(11-13-33)16-22-6-3-2-4-7-22/h2-9,15,23-24,38H,10-14,16-21H2,1H3
• InChIKey: YDASJPGPQGHZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({6-[(4-benzylpiperazin-1-yl)methyl]-5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-({6-[(4-benzylpiperazin-1-yl)methyl]-5-hydroxy-1-methyl-4-oxopyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164282584
• PubChem CID: 71753832

CALCULATED PROPERTIES

• Acid pKa: 11.445279
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.723044
• LogD (pH = 7.4): 0.6501787
• Log P: 1.6224114
• Molar Refractivity: 155.9553 cm^3
• Polarizability: 57.533226 Å^3
• Polar Surface Area: 70.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds