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

• ChemBase ID: 197459
• Molecular Formular: C33H35N3O4
• Molecular Mass: 537.6487
• Monoisotopic Mass: 537.26275662
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2cc(c(cc2)OC)OC)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1OC)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C33H35N3O4/c1-20(2)22-10-12-23(13-11-22)32-31-25(24-7-5-6-8-26(24)34-31)18-27-33(38)35(19-30(37)36(27)32)16-15-21-9-14-28(39-3)29(17-21)40-4/h5-14,17,20,27,32,34H,15-16,18-19H2,1-4H3/t27-,32?/m0/s1
• InChIKey: DTBZONZOYINZGP-BSXJZHEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(propan-2-yl)phenyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-isopropylphenyl)-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: 164253369
• PubChem CID: 16398972

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9589076
• LogD (pH = 7.4): 4.9589076
• Log P: 4.9589076
• Molar Refractivity: 154.7995 cm^3
• Polarizability: 60.89385 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds