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

• ChemBase ID: 200397
• Molecular Formular: C29H34N4O5
• Molecular Mass: 518.60406
• Monoisotopic Mass: 518.25292021
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN1CCOCC1)c1c([nH]3)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN1CCOCC1
• InChI: InChI=1S/C29H34N4O5/c1-36-24-10-5-8-20(28(24)37-2)27-26-21(19-7-3-4-9-22(19)30-26)17-23-29(35)32(18-25(34)33(23)27)12-6-11-31-13-15-38-16-14-31/h3-5,7-10,23,27,30H,6,11-18H2,1-2H3/t23-,27?/m0/s1
• InChIKey: PPQWQVTVDLSHNN-DCCUJTHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,3-dimethoxyphenyl)-6-[3-(morpholin-4-yl)propyl]-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-(2,3-dimethoxyphenyl)-6-[3-(morpholin-4-yl)propyl]-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: 164256307
• PubChem CID: 16399630

CALCULATED PROPERTIES

• Acid pKa: 15.167749
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11672102
• LogD (pH = 7.4): 1.4336613
• Log P: 1.5608681
• Molar Refractivity: 143.2001 cm^3
• Polarizability: 56.54069 Å^3
• Polar Surface Area: 87.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds