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

• ChemBase ID: 199103
• Molecular Formular: C29H26N4O4
• Molecular Mass: 494.54114
• Monoisotopic Mass: 494.19540533
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N4O4/c1-36-24-14-8-11-19(28(24)37-2)16-30-32-17-25(34)33-23(29(32)35)15-21-20-12-6-7-13-22(20)31-26(21)27(33)18-9-4-3-5-10-18/h3-14,16,23,27,31H,15,17H2,1-2H3/b30-16+/t23-,27?/m0/s1
• InChIKey: BXWKMFIHGDQMFB-BQDJYXSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(2,3-dimethoxyphenyl)methylidene]amino]-2-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-[(E)-[(2,3-dimethoxyphenyl)methylidene]amino]-2-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

Database IDs

• PubChem SID: 164255013
• PubChem CID: 16399332

CALCULATED PROPERTIES

• Acid pKa: 15.074611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6163223
• LogD (pH = 7.4): 3.6163368
• Log P: 3.6163368
• Molar Refractivity: 139.4435 cm^3
• Polarizability: 54.31387 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds