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

• ChemBase ID: 201438
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCCN(C)C)C2C)c2c([nH]1)cccc2
• Canonical SMILES: CN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H26N4O2/c1-13-19-15(14-7-4-5-8-16(14)21-19)11-17-20(26)23(10-6-9-22(2)3)12-18(25)24(13)17/h4-5,7-8,13,17,21H,6,9-12H2,1-3H3/t13?,17-/m0/s1
• InChIKey: IMJPNEHJWQRZOV-RUINGEJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(dimethylamino)propyl]-2-methyl-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-(dimethylamino)propyl]-2-methyl-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: 164257348
• PubChem CID: 16399848

CALCULATED PROPERTIES

• Acid pKa: 15.286995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5966733
• LogD (pH = 7.4): -1.1652253
• Log P: 0.72704595
• Molar Refractivity: 101.3352 cm^3
• Polarizability: 40.11149 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds