(8S)-6-cyclopentyl-2-(naphthalen-1-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 200261
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCC1)c1c([nH]3)cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CN(C2CCCC2)C(=O)[C@H]2N1C(c1cccc3c1cccc3)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C29H27N3O2/c33-26-17-31(19-10-2-3-11-19)29(34)25-16-23-21-13-5-6-15-24(21)30-27(23)28(32(25)26)22-14-7-9-18-8-1-4-12-20(18)22/h1,4-9,12-15,19,25,28,30H,2-3,10-11,16-17H2/t25-,28?/m0/s1
• InChIKey: NSFYPVTUDLIEBT-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopentyl-2-(naphthalen-1-yl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-cyclopentyl-2-(naphthalen-1-yl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164256171
• PubChem CID: 16399598

CALCULATED PROPERTIES

• Acid pKa: 15.169443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3602853
• LogD (pH = 7.4): 4.3602853
• Log P: 4.3602853
• Molar Refractivity: 131.1781 cm^3
• Polarizability: 53.177727 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds