(8S)-2-(2,5-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: 202201
• 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(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN1CCOCC1)OC
• InChI: InChI=1S/C29H34N4O5/c1-36-19-8-9-25(37-2)22(16-19)28-27-21(20-6-3-4-7-23(20)30-27)17-24-29(35)32(18-26(34)33(24)28)11-5-10-31-12-14-38-15-13-31/h3-4,6-9,16,24,28,30H,5,10-15,17-18H2,1-2H3/t24-,28?/m0/s1
• InChIKey: VEILCCLLNBRSFS-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-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-(2,5-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: 164258111
• PubChem CID: 16400017

CALCULATED PROPERTIES

• Acid pKa: 15.167751
• 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: 56.538242 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