(8S)-6-[3-(diethylamino)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: 198005
• Molecular Formular: C30H38N4O2
• Molecular Mass: 486.64832
• Monoisotopic Mass: 486.29947648
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCN(CC)CC)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C30H38N4O2/c1-5-32(6-2)16-9-17-33-19-27(35)34-26(30(33)36)18-24-23-10-7-8-11-25(23)31-28(24)29(34)22-14-12-21(13-15-22)20(3)4/h7-8,10-15,20,26,29,31H,5-6,9,16-19H2,1-4H3/t26-,29?/m0/s1
• InChIKey: CYRJFSLVTWAUNE-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(diethylamino)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: (8S)-6-[3-(diethylamino)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: 164253915
• PubChem CID: 16399083

CALCULATED PROPERTIES

• Acid pKa: 15.169948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6109703
• LogD (pH = 7.4): 1.6496438
• Log P: 4.053336
• Molar Refractivity: 144.8872 cm^3
• Polarizability: 57.02252 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds