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

• ChemBase ID: 200585
• Molecular Formular: C30H29N3O4
• Molecular Mass: 495.56896
• Monoisotopic Mass: 495.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(cc1)OC)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O4/c1-36-21-12-10-19(11-13-21)14-15-32-18-27(34)33-26(30(32)35)17-24-23-8-3-4-9-25(23)31-28(24)29(33)20-6-5-7-22(16-20)37-2/h3-13,16,26,29,31H,14-15,17-18H2,1-2H3/t26-,29?/m0/s1
• InChIKey: HKBBTNWEDFDEJZ-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-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)-2-(3-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-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: 164256495
• PubChem CID: 16399666

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7138987
• LogD (pH = 7.4): 3.7138987
• Log P: 3.7138987
• Molar Refractivity: 140.6087 cm^3
• Polarizability: 55.440323 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds