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

• ChemBase ID: 199722
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCC1)c1c([nH]3)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCC1
• InChI: InChI=1S/C27H29N3O4/c1-33-22-13-7-11-18(26(22)34-2)25-24-19(17-10-5-6-12-20(17)28-24)14-21-27(32)29(15-23(31)30(21)25)16-8-3-4-9-16/h5-7,10-13,16,21,25,28H,3-4,8-9,14-15H2,1-2H3/t21-,25?/m0/s1
• InChIKey: JOBXOUIKFVEGHY-BWDMCYIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopentyl-2-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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: 164255632
• PubChem CID: 16399465

CALCULATED PROPERTIES

• Acid pKa: 15.16774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0554662
• LogD (pH = 7.4): 3.0554662
• Log P: 3.0554662
• Molar Refractivity: 127.6543 cm^3
• Polarizability: 50.63693 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds