(8S)-6-[3-(dimethylamino)propyl]-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: 197079
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCN(C)C)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H28N4O2/c1-27(2)13-8-14-28-16-22(30)29-21(25(28)31)15-19-18-11-6-7-12-20(18)26-23(19)24(29)17-9-4-3-5-10-17/h3-7,9-12,21,24,26H,8,13-16H2,1-2H3/t21-,24?/m0/s1
• InChIKey: LAGPIZBMMNWMPP-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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: 164252989
• PubChem CID: 16398905

CALCULATED PROPERTIES

• Acid pKa: 15.169947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.229008
• LogD (pH = 7.4): 0.20243992
• Log P: 2.094711
• Molar Refractivity: 121.1992 cm^3
• Polarizability: 47.877304 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds