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

• ChemBase ID: 200983
• Molecular Formular: C28H34N4O2
• Molecular Mass: 458.59516
• Monoisotopic Mass: 458.26817635
• SMILES: N12[C@@H](C(=O)N(CC2=O)CCCN(C)C)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CN(CCCN1CC(=O)N2[C@@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H34N4O2/c1-18(2)19-10-12-20(13-11-19)27-26-22(21-8-5-6-9-23(21)29-26)16-24-28(34)31(15-7-14-30(3)4)17-25(33)32(24)27/h5-6,8-13,18,24,27,29H,7,14-17H2,1-4H3/t24-,27?/m1/s1
• InChIKey: GLNJAUHWOSRMOG-DXDQHDRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[3-(dimethylamino)propyl]-2-[4-(propan-2-yl)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: (8R)-6-[3-(dimethylamino)propyl]-2-(4-isopropylphenyl)-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: 164256893
• PubChem CID: 16399757

CALCULATED PROPERTIES

• Acid pKa: 15.169947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.016001163
• LogD (pH = 7.4): 1.4474491
• Log P: 3.3397202
• Molar Refractivity: 135.39 cm^3
• Polarizability: 53.331764 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds