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

• ChemBase ID: 198484
• Molecular Formular: C28H34N4O3
• Molecular Mass: 474.59456
• Monoisotopic Mass: 474.26309097
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(CC)CC)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: CCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)OC)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C28H34N4O3/c1-4-30(5-2)14-9-15-31-18-25(33)32-24(28(31)34)17-22-21-12-6-7-13-23(21)29-26(22)27(32)19-10-8-11-20(16-19)35-3/h6-8,10-13,16,24,27,29H,4-5,9,14-15,17-18H2,1-3H3/t24-,27?/m0/s1
• InChIKey: ZBXCCSUZIPQYMP-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-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-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-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: 164254394
• PubChem CID: 16399185

CALCULATED PROPERTIES

• Acid pKa: 15.169913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7917101
• LogD (pH = 7.4): 0.24696332
• Log P: 2.6506557
• Molar Refractivity: 137.1596 cm^3
• Polarizability: 54.068134 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds